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PUBCHEM-ZINC06017868

 MMsINC code: MMs03493712
Type: Neutral
Formula: C13H16O4
SMILES:   O(C)c1cc2c(cc1OC)CCC2CC(O)=O
InChI:   InChI=1/C13H16O4/c1-16-11-5-8-3-4-9(6-13(14)15)10(8)7-12(11)17-2/h5,7,9H,3-4,6H2,1-2H3,(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.267 g/mol  logS: -2.28553  SlogP: 2.20827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129079  Sterimol/B1: 2.94094  Sterimol/B2: 3.99558  Sterimol/B3: 4.08307
  Sterimol/B4: 6.83951  Sterimol/L: 12.2216 
 
 Surface and Volume Properties
  Accessible surface: 450.595  Positive charged surface: 351.478  Negative charged surface: 99.1165  Volume: 226.375
  Hydrophobic surface: 354.987  Hydrophilic surface: 95.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03493713
PUBCHEM-ZINC06017868