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CHEMBRIDGE-ZINC04858066

 MMsINC code: MMs00804204
Type: Ionized
Formula: C13H17N2O3-
SMILES:   O=C(Nc1ncccc1)CCC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C13H18N2O3/c1-9(2)10(13(17)18)6-7-12(16)15-11-5-3-4-8-14-11/h3-5,8-10H,6-7H2,1-2H3,(H,17,18)(H,14,15,16)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.29 g/mol  logS: -2.0942  SlogP: 0.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290531  Sterimol/B1: 2.29926  Sterimol/B2: 2.56699  Sterimol/B3: 4.17092
  Sterimol/B4: 6.34143  Sterimol/L: 16.4028 
 
 Surface and Volume Properties
  Accessible surface: 495.23  Positive charged surface: 308.727  Negative charged surface: 186.504  Volume: 246.375
  Hydrophobic surface: 324.086  Hydrophilic surface: 171.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00804203
CHEMBRIDGE-ZINC04858066