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APOLLO-ZINC02146937

 MMsINC code: MMs00050467
Type: Neutral
Formula: C13H13NO
SMILES:   OC(c1ccccc1N)c1ccccc1
InChI:   InChI=1/C13H13NO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13,15H,14H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.253 g/mol  logS: -2.64468  SlogP: 2.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179879  Sterimol/B1: 2.12903  Sterimol/B2: 3.82412  Sterimol/B3: 4.34794
  Sterimol/B4: 5.00797  Sterimol/L: 11.7105 
 
 Surface and Volume Properties
  Accessible surface: 398.253  Positive charged surface: 220.751  Negative charged surface: 177.502  Volume: 204.25
  Hydrophobic surface: 322.812  Hydrophilic surface: 75.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.