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PUBCHEM-ZINC05132144

 MMsINC code: MMs03207107
Type: Neutral
Formula: C15H16O3
SMILES:   o1cccc1\C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C
InChI:   InChI=1/C15H16O3/c1-12(8-9-14-7-4-10-18-14)5-3-6-13(2)11-15(16)17/h3-11H,1-2H3,(H,16,17)/b6-3+,9-8-,12-5-,13-11-

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Potential Energy
Epot(MMFF94)=84.7621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.29 g/mol  logS: -5.04373  SlogP: 3.8262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161417  Sterimol/B1: 2.43421  Sterimol/B2: 2.56573  Sterimol/B3: 5.6426
  Sterimol/B4: 6.31731  Sterimol/L: 14.1134 
 
 Surface and Volume Properties
  Accessible surface: 496.516  Positive charged surface: 280.107  Negative charged surface: 216.41  Volume: 251
  Hydrophobic surface: 403.225  Hydrophilic surface: 93.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03207108
PUBCHEM-ZINC05132144