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PUBCHEM-ZINC05044265

 MMsINC code: MMs03192542
Type: Neutral
Formula: C17H16O3
SMILES:   Oc1cc(ccc1C(=O)\C=C(/O)\c1cc(ccc1)C)C
InChI:   InChI=1/C17H16O3/c1-11-4-3-5-13(8-11)15(18)10-17(20)14-7-6-12(2)9-16(14)19/h3-10,18-19H,1-2H3/b15-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.312 g/mol  logS: -4.22348  SlogP: 3.79084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.006601  Sterimol/B1: 2.4927  Sterimol/B2: 2.52638  Sterimol/B3: 4.05412
  Sterimol/B4: 5.13488  Sterimol/L: 16.9831 
 
 Surface and Volume Properties
  Accessible surface: 515.507  Positive charged surface: 294.995  Negative charged surface: 220.512  Volume: 267
  Hydrophobic surface: 422.266  Hydrophilic surface: 93.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03192545
PUBCHEM-ZINC05044265


MMs03192544
PUBCHEM-ZINC05044265


MMs03192543
PUBCHEM-ZINC05044265


MMs03192546
PUBCHEM-ZINC05044265