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PUBCHEM-ZINC00582587

 MMsINC code: MMs02710081
Type: Neutral
Formula: C16H13NO2
SMILES:   OC(=O)c1cc(ccc1)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C16H13NO2/c18-16(19)14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)17/h1-10H,11H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -3.30609  SlogP: 3.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118896  Sterimol/B1: 2.59209  Sterimol/B2: 2.80335  Sterimol/B3: 4.31993
  Sterimol/B4: 6.71522  Sterimol/L: 12.3271 
 
 Surface and Volume Properties
  Accessible surface: 472.259  Positive charged surface: 254.229  Negative charged surface: 212.187  Volume: 247.25
  Hydrophobic surface: 351.864  Hydrophilic surface: 120.395
 
 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


MMs02710082
PUBCHEM-ZINC00582587