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CHEMDIV-ZINC00217000

 MMsINC code: MMs00842065
Type: Neutral
Formula: C15H15NO2
SMILES:   OC(=O)C(Cc1ccc(N)cc1)c1ccccc1
InChI:   InChI=1/C15H15NO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -2.84056  SlogP: 2.67967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669597  Sterimol/B1: 2.6817  Sterimol/B2: 3.53753  Sterimol/B3: 3.62579
  Sterimol/B4: 4.01995  Sterimol/L: 15.0306 
 
 Surface and Volume Properties
  Accessible surface: 466.769  Positive charged surface: 281.802  Negative charged surface: 184.967  Volume: 241.25
  Hydrophobic surface: 337.9  Hydrophilic surface: 128.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00842066
CHEMDIV-ZINC00217000