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APOLLO-ZINC00082112

 MMsINC code: MMs00042451
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)c1cnn(c1CCC)-c1ccccc1
InChI:   InChI=1/C13H14N2O2/c1-2-6-12-11(13(16)17)9-14-15(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.53857  SlogP: 2.52297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122249  Sterimol/B1: 2.01037  Sterimol/B2: 2.4952  Sterimol/B3: 3.98186
  Sterimol/B4: 8.17937  Sterimol/L: 13.335 
 
 Surface and Volume Properties
  Accessible surface: 445.443  Positive charged surface: 280.694  Negative charged surface: 164.749  Volume: 226.125
  Hydrophobic surface: 318.285  Hydrophilic surface: 127.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00042452
APOLLO-ZINC00082112