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NCID-ZINC00330085

 MMsINC code: MMs02214009
Type: Neutral
Formula: C14H12O2
SMILES:   OC(=O)CC1Cc2c3c1cccc3ccc2
InChI:   InChI=1/C14H12O2/c15-13(16)8-11-7-10-5-1-3-9-4-2-6-12(11)14(9)10/h1-6,11H,7-8H2,(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.248 g/mol  logS: -3.54743  SlogP: 2.95417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059054  Sterimol/B1: 2.69545  Sterimol/B2: 2.84307  Sterimol/B3: 3.31315
  Sterimol/B4: 7.14922  Sterimol/L: 12.6013 
 
 Surface and Volume Properties
  Accessible surface: 412.725  Positive charged surface: 236.046  Negative charged surface: 166.422  Volume: 207.5
  Hydrophobic surface: 321.181  Hydrophilic surface: 91.544
 
 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


MMs02214010
NCID-ZINC00330085