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CHEMBRIDGE-ZINC02865683

 MMsINC code: MMs00729392
Type: Neutral
Formula: C20H24O4
SMILES:   O1c2c(C(=CC1=O)CCC)c(OCC(C)=C)cc(OCC(C)=C)c2
InChI:   InChI=1/C20H24O4/c1-6-7-15-8-19(21)24-18-10-16(22-11-13(2)3)9-17(20(15)18)23-12-14(4)5/h8-10H,2,4,6-7,11-12H2,1,3,5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.408 g/mol  logS: -5.25896  SlogP: 4.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150917  Sterimol/B1: 2.3302  Sterimol/B2: 2.57075  Sterimol/B3: 5.84937
  Sterimol/B4: 7.61877  Sterimol/L: 16.9021 
 
 Surface and Volume Properties
  Accessible surface: 605.244  Positive charged surface: 383.586  Negative charged surface: 221.657  Volume: 334.25
  Hydrophobic surface: 446.393  Hydrophilic surface: 158.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.