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PUBCHEM-ZINC06070263

 MMsINC code: MMs03523143
Type: Neutral
Formula: C18H22O4
SMILES:   O1c2c(C=CC1(CCC=C(C)C)C)c(O)c(C(O)=O)c(c2)C
InChI:   InChI=1/C18H22O4/c1-11(2)6-5-8-18(4)9-7-13-14(22-18)10-12(3)15(16(13)19)17(20)21/h6-7,9-10,19H,5,8H2,1-4H3,(H,20,21)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.37 g/mol  logS: -4.33968  SlogP: 4.30952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556817  Sterimol/B1: 2.08371  Sterimol/B2: 3.35493  Sterimol/B3: 3.54053
  Sterimol/B4: 7.55898  Sterimol/L: 16.8905 
 
 Surface and Volume Properties
  Accessible surface: 567.365  Positive charged surface: 359.969  Negative charged surface: 207.395  Volume: 301.25
  Hydrophobic surface: 403.013  Hydrophilic surface: 164.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03523144
PUBCHEM-ZINC06070263