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MICROSOURCE-ZINC03978089

 MMsINC code: MMs02188715
Type: Neutral
Formula: C27H32O7
SMILES:   O1C(C2(C3(OC3C1=O)C(=C)C(CC2)C1(C=CC(=O)C(C)(C)C1CC(OC)=O)C)
C)c1ccoc1
InChI:   InChI=1/C27H32O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h8-10,12,14,17-18,21-22H,1,7,11,13H2,2-6H3/t17-,18-,21+,22-,25+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=325.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.546 g/mol  logS: -5.43485  SlogP: 4.4338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207044  Sterimol/B1: 2.58199  Sterimol/B2: 4.79724  Sterimol/B3: 5.44351
  Sterimol/B4: 8.42281  Sterimol/L: 15.6073 
 
 Surface and Volume Properties
  Accessible surface: 646.339  Positive charged surface: 379.846  Negative charged surface: 266.493  Volume: 428.625
  Hydrophobic surface: 440.655  Hydrophilic surface: 205.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.