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AURORAFEINCHEMIE-ZINC06667036

 MMsINC code: MMs00479488
Type: Ionized
Formula: C8H16NO2+
SMILES:   O(C(=O)C1[NH+](CCC1)CC)C
InChI:   InChI=1/C8H15NO2/c1-3-9-6-4-5-7(9)8(10)11-2/h7H,3-6H2,1-2H3/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -0.7518  SlogP: -0.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142736  Sterimol/B1: 2.23083  Sterimol/B2: 2.70342  Sterimol/B3: 3.36467
  Sterimol/B4: 6.16093  Sterimol/L: 11.3494 
 
 Surface and Volume Properties
  Accessible surface: 368.204  Positive charged surface: 301.854  Negative charged surface: 66.3502  Volume: 168.625
  Hydrophobic surface: 301.624  Hydrophilic surface: 66.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00479487
AURORAFEINCHEMIE-ZINC06667036