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IBS-ZINC02130542

 MMsINC code: MMs01792698
Type: Neutral
Formula: C13H16N2O2
SMILES:   O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)C
InChI:   InChI=1/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-7-11(17-2)3-4-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.94012  SlogP: 1.85507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422437  Sterimol/B1: 2.66029  Sterimol/B2: 3.37734  Sterimol/B3: 3.38159
  Sterimol/B4: 6.38813  Sterimol/L: 15.5298 
 
 Surface and Volume Properties
  Accessible surface: 475.049  Positive charged surface: 330.049  Negative charged surface: 140.001  Volume: 234.125
  Hydrophobic surface: 363.358  Hydrophilic surface: 111.691
 
 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: no related molecules available.