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NCID-ZINC01590827

 MMsINC code: MMs02245679
Type: Ionized
Formula: C9H18NO2+
SMILES:   O(C(=O)C1(CCCC1[NH3+])C)CC
InChI:   InChI=1/C9H17NO2/c1-3-12-8(11)9(2)6-4-5-7(9)10/h7H,3-6,10H2,1-2H3/p+1/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=15.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -0.70529  SlogP: 0.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339198  Sterimol/B1: 3.69642  Sterimol/B2: 3.74277  Sterimol/B3: 3.93377
  Sterimol/B4: 4.61679  Sterimol/L: 10.753 
 
 Surface and Volume Properties
  Accessible surface: 382.728  Positive charged surface: 299.557  Negative charged surface: 83.1709  Volume: 182.875
  Hydrophobic surface: 276.947  Hydrophilic surface: 105.781
 
 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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MMs02245678
NCID-ZINC01590827