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ACROSORGANICS-ZINC03860144

 MMsINC code: MMs00015277
Type: Ionized
Formula: C8H17N2O2+
SMILES:   O(CC)C(=O)N1CCC([NH3+])CC1
InChI:   InChI=1/C8H16N2O2/c1-2-12-8(11)10-5-3-7(9)4-6-10/h7H,2-6,9H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=-13.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.236 g/mol  logS: -0.2805  SlogP: -0.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884836  Sterimol/B1: 2.75696  Sterimol/B2: 2.81833  Sterimol/B3: 3.72782
  Sterimol/B4: 4.96013  Sterimol/L: 12.7418 
 
 Surface and Volume Properties
  Accessible surface: 393.146  Positive charged surface: 335.14  Negative charged surface: 58.0057  Volume: 180.75
  Hydrophobic surface: 266.72  Hydrophilic surface: 126.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00015276
ACROSORGANICS-ZINC03860144