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ASINEX-ZINC02510428

 MMsINC code: MMs00274151
Type: Ionized
Formula: C10H22NO+
SMILES:   OC(C[NH2+]C1CC(CCC1)C)C
InChI:   InChI=1/C10H21NO/c1-8-4-3-5-10(6-8)11-7-9(2)12/h8-12H,3-7H2,1-2H3/p+1/t8-,9+,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -1.44412  SlogP: 0.5093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110889  Sterimol/B1: 2.26596  Sterimol/B2: 2.53718  Sterimol/B3: 4.38452
  Sterimol/B4: 5.54561  Sterimol/L: 12.6888 
 
 Surface and Volume Properties
  Accessible surface: 409.535  Positive charged surface: 337.148  Negative charged surface: 72.3877  Volume: 202
  Hydrophobic surface: 313.352  Hydrophilic surface: 96.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00274150
ASINEX-ZINC02510428