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ACROSORGANICS-ZINC04262535

 MMsINC code: MMs00017615
Type: Ionized
Formula: C9H16NO2+
SMILES:   O(C(=O)C1CC=CCC1[NH3+])CC
InChI:   InChI=1/C9H15NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-4,7-8H,2,5-6,10H2,1H3/p+1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -0.16787  SlogP: 0.1262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607398  Sterimol/B1: 2.88194  Sterimol/B2: 2.9564  Sterimol/B3: 4.20086
  Sterimol/B4: 4.59039  Sterimol/L: 12.1182 
 
 Surface and Volume Properties
  Accessible surface: 387.759  Positive charged surface: 306.626  Negative charged surface: 81.1332  Volume: 180
  Hydrophobic surface: 254.948  Hydrophilic surface: 132.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00017614
ACROSORGANICS-ZINC04262535