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CHEMDIV-ZINC04045840

 MMsINC code: MMs00924161
Type: Neutral
Formula: C20H22O5
SMILES:   O1c2c(cc3c(occ3C(C)(C)C)c2C)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C20H22O5/c1-10-12(6-7-16(21)22)19(23)25-18-11(2)17-14(8-13(10)18)15(9-24-17)20(3,4)5/h8-9H,6-7H2,1-5H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.391 g/mol  logS: -6.1826  SlogP: 4.59602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557398  Sterimol/B1: 2.71913  Sterimol/B2: 2.99257  Sterimol/B3: 4.22013
  Sterimol/B4: 7.85921  Sterimol/L: 16.4695 
 
 Surface and Volume Properties
  Accessible surface: 580.025  Positive charged surface: 343.457  Negative charged surface: 232.903  Volume: 327
  Hydrophobic surface: 373.522  Hydrophilic surface: 206.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00924162
CHEMDIV-ZINC04045840