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PUBCHEM-ZINC05849532

 MMsINC code: MMs03415927
Type: Ionized
Formula: C7H13N2O2+
SMILES:   O=CC1N(CCC1)C(=O)C[NH3+]
InChI:   InChI=1/C7H12N2O2/c8-4-7(11)9-3-1-2-6(9)5-10/h5-6H,1-4,8H2/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.193 g/mol  logS: 0.09098  SlogP: -1.5818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102776  Sterimol/B1: 2.19254  Sterimol/B2: 2.79488  Sterimol/B3: 3.17155
  Sterimol/B4: 6.10061  Sterimol/L: 10.485 
 
 Surface and Volume Properties
  Accessible surface: 349.827  Positive charged surface: 276.893  Negative charged surface: 72.9331  Volume: 155
  Hydrophobic surface: 187.417  Hydrophilic surface: 162.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03415926
PUBCHEM-ZINC05849532