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ACROSORGANICS-ZINC04262056

 MMsINC code: MMs00017177
Type: Ionized
Formula: C10H18NO2+
SMILES:   O(C(=O)C1C2CC(CC2)C1[NH3+])CC
InChI:   InChI=1/C10H17NO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h6-9H,2-5,11H2,1H3/p+1/t6-,7+,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=24.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.259 g/mol  logS: -1.11847  SlogP: 0.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131675  Sterimol/B1: 3.46048  Sterimol/B2: 3.50509  Sterimol/B3: 3.71011
  Sterimol/B4: 4.41698  Sterimol/L: 12.3781 
 
 Surface and Volume Properties
  Accessible surface: 396.405  Positive charged surface: 317.04  Negative charged surface: 79.365  Volume: 191.875
  Hydrophobic surface: 291.113  Hydrophilic surface: 105.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00017176
ACROSORGANICS-ZINC04262056