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AURORAFEINCHEMIE-ZINC04023368

 MMsINC code: MMs00460842
Type: Ionized
Formula: C10H18NO+
SMILES:   O=C1CC([NH2+]C2C1CCCC2)C
InChI:   InChI=1/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h7-9,11H,2-6H2,1H3/p+1/t7-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -1.04826  SlogP: 0.4699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187998  Sterimol/B1: 2.24695  Sterimol/B2: 3.3974  Sterimol/B3: 4.26848
  Sterimol/B4: 4.972  Sterimol/L: 10.53 
 
 Surface and Volume Properties
  Accessible surface: 368.652  Positive charged surface: 288.918  Negative charged surface: 79.7347  Volume: 181.375
  Hydrophobic surface: 289.9  Hydrophilic surface: 78.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00460841
AURORAFEINCHEMIE-ZINC04023368