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NCID-ZINC04706352

 MMsINC code: MMs02394978
Type: Neutral
Formula: C28H42O6
SMILES:   O1CC(COC12CC1(O)C(C3C(C4CC\C(=C/C(OC)=O)\C4(CC3=O)C)CC1C)(CC
2)C)(C)C
InChI:   InChI=1/C28H42O6/c1-17-11-19-20-8-7-18(12-22(30)32-6)25(20,4)13-21(29)23(19)26(5)9-10-27(14-28(17,26)31)33-15-24(2,3)16-34-27/h12,17,19-20,23,31H,7-11,13-16H2,1-6H3/b18-12-/t17-,19+,20+,23-,25-,26-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.638 g/mol  logS: -4.9092  SlogP: 4.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817623  Sterimol/B1: 2.52528  Sterimol/B2: 2.67367  Sterimol/B3: 5.07226
  Sterimol/B4: 9.62424  Sterimol/L: 18.0823 
 
 Surface and Volume Properties
  Accessible surface: 690.621  Positive charged surface: 518.422  Negative charged surface: 172.2  Volume: 464.75
  Hydrophobic surface: 535.546  Hydrophilic surface: 155.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.