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PUBCHEM-ZINC03600647

 MMsINC code: MMs03018787
Type: Neutral
Formula: C17H14O2
SMILES:   OC(=O)C(C)c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C17H14O2/c1-11(17(18)19)13-8-9-16-14(10-13)7-6-12-4-2-3-5-15(12)16/h2-11H,1H3,(H,18,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.297 g/mol  logS: -5.37328  SlogP: 4.1811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556058  Sterimol/B1: 2.34816  Sterimol/B2: 4.02547  Sterimol/B3: 4.90641
  Sterimol/B4: 5.0147  Sterimol/L: 14.7256 
 
 Surface and Volume Properties
  Accessible surface: 467.911  Positive charged surface: 246.83  Negative charged surface: 198.938  Volume: 248.125
  Hydrophobic surface: 361.627  Hydrophilic surface: 106.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03018788
PUBCHEM-ZINC03600647