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ACROSORGANICS-ZINC02516788

 MMsINC code: MMs00013852
Type: Ionized
Formula: C7H13N2O3-
SMILES:   O=C([O-])CNC(=O)NCCCC
InChI:   InChI=1/C7H14N2O3/c1-2-3-4-8-7(12)9-5-6(10)11/h2-5H2,1H3,(H,10,11)(H2,8,9,12)/p-1

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Potential Energy
Epot(MMFF94)=-16.5978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.192 g/mol  logS: -0.90482  SlogP: -1.1644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0263058  Sterimol/B1: 2.37656  Sterimol/B2: 2.39497  Sterimol/B3: 3.22294
  Sterimol/B4: 4.26525  Sterimol/L: 15.0629 
 
 Surface and Volume Properties
  Accessible surface: 401.565  Positive charged surface: 269.478  Negative charged surface: 132.086  Volume: 167.375
  Hydrophobic surface: 212.429  Hydrophilic surface: 189.136
 
 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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Parent related molecule:


MMs00013851
ACROSORGANICS-ZINC02516788