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ENAMINE-ZINC04206348

 MMsINC code: MMs01534152
Type: Tautomer
Formula: C7H13N2O3-
SMILES:   O=C([O-])CCCCCNC(=O)N
InChI:   InChI=1/C7H14N2O3/c8-7(12)9-5-3-1-2-4-6(10)11/h1-5H2,(H,10,11)(H3,8,9,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.192 g/mol  logS: -0.45384  SlogP: -1.035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284486  Sterimol/B1: 2.37026  Sterimol/B2: 2.37108  Sterimol/B3: 2.82402
  Sterimol/B4: 4.03056  Sterimol/L: 14.9377 
 
 Surface and Volume Properties
  Accessible surface: 396.422  Positive charged surface: 266.189  Negative charged surface: 130.232  Volume: 166.375
  Hydrophobic surface: 162.647  Hydrophilic surface: 233.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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MMs01534151
ENAMINE-ZINC04206348