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PUBCHEM-ZINC03902484

 MMsINC code: MMs03083870
Type: Neutral
Formula: C18H20O4
SMILES:   OC12C(C3CCC(=O)C3(CC1=O)C)CCc1c2ccc(O)c1
InChI:   InChI=1/C18H20O4/c1-17-9-16(21)18(22)12-5-3-11(19)8-10(12)2-4-14(18)13(17)6-7-15(17)20/h3,5,8,13-14,19,22H,2,4,6-7,9H2,1H3/t13-,14+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -2.52994  SlogP: 2.41187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113955  Sterimol/B1: 1.969  Sterimol/B2: 3.76825  Sterimol/B3: 4.71509
  Sterimol/B4: 4.76401  Sterimol/L: 13.9679 
 
 Surface and Volume Properties
  Accessible surface: 478.076  Positive charged surface: 304.744  Negative charged surface: 173.332  Volume: 278.875
  Hydrophobic surface: 323.735  Hydrophilic surface: 154.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.