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PUBCHEM-ZINC05849606

 MMsINC code: MMs03415975
Type: Ionized
Formula: C7H13N2O2+
SMILES:   O=C(NCC=O)C1[NH2+]CCC1
InChI:   InChI=1/C7H12N2O2/c10-5-4-9-7(11)6-2-1-3-8-6/h5-6,8H,1-4H2,(H,9,11)/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.193 g/mol  logS: -0.09059  SlogP: -1.9727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114864  Sterimol/B1: 2.4104  Sterimol/B2: 2.45506  Sterimol/B3: 4.16224
  Sterimol/B4: 4.30945  Sterimol/L: 12.1229 
 
 Surface and Volume Properties
  Accessible surface: 361.683  Positive charged surface: 281.19  Negative charged surface: 80.4926  Volume: 156.125
  Hydrophobic surface: 197.843  Hydrophilic surface: 163.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03415974
PUBCHEM-ZINC05849606