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NCID-ZINC01609347

 MMsINC code: MMs02260559
Type: Ionized
Formula: C15H19N2O3+
SMILES:   O1CC[NH+](CC1)CCN1C(=O)Cc2c(cccc2)C1=O
InChI:   InChI=1/C15H18N2O3/c18-14-11-12-3-1-2-4-13(12)15(19)17(14)6-5-16-7-9-20-10-8-16/h1-4H,5-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -2.16118  SlogP: -0.87343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499312  Sterimol/B1: 3.14336  Sterimol/B2: 3.49001  Sterimol/B3: 3.57225
  Sterimol/B4: 4.98782  Sterimol/L: 15.7372 
 
 Surface and Volume Properties
  Accessible surface: 502.555  Positive charged surface: 367.043  Negative charged surface: 135.512  Volume: 269
  Hydrophobic surface: 399.231  Hydrophilic surface: 103.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02260558
NCID-ZINC01609347