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NCID-ZINC01640930

 MMsINC code: MMs02282983
Type: Ionized
Formula: C12H19N2O2+
SMILES:   O(C(C[NH+](C)C)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C12H18N2O2/c1-10(9-14(2)3)16-12(15)13-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,13,15)/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.296 g/mol  logS: -1.8645  SlogP: 0.7681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071955  Sterimol/B1: 2.24255  Sterimol/B2: 3.11459  Sterimol/B3: 3.77776
  Sterimol/B4: 7.23611  Sterimol/L: 13.4405 
 
 Surface and Volume Properties
  Accessible surface: 475.321  Positive charged surface: 358.289  Negative charged surface: 117.032  Volume: 236.125
  Hydrophobic surface: 375.751  Hydrophilic surface: 99.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02282982
NCID-ZINC01640930