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ASINEX-ZINC00627798

 MMsINC code: MMs00142994
Type: Neutral
Formula: C23H30O8
SMILES:   O1c2c(C(C)=C(CCC)C1=O)c(OC(C(OCC)=O)C)cc(OC(C(OCC)=O)C)c2
InChI:   InChI=1/C23H30O8/c1-7-10-17-13(4)20-18(30-15(6)22(25)28-9-3)11-16(12-19(20)31-23(17)26)29-14(5)21(24)27-8-2/h11-12,14-15H,7-10H2,1-6H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.485 g/mol  logS: -6.37473  SlogP: 3.84  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510557  Sterimol/B1: 2.40516  Sterimol/B2: 3.50879  Sterimol/B3: 4.44454
  Sterimol/B4: 13.3192  Sterimol/L: 18.8536 
 
 Surface and Volume Properties
  Accessible surface: 759.966  Positive charged surface: 515.791  Negative charged surface: 244.176  Volume: 415
  Hydrophobic surface: 524.829  Hydrophilic surface: 235.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.