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ASINEX-ZINC00128696

 MMsINC code: MMs00079801
Type: Ionized
Formula: C9H18NO+
SMILES:   OC1C2C([NH2+]CC1)CCCC2
InChI:   InChI=1/C9H17NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h7-11H,1-6H2/p+1/t7-,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.85704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -0.82686  SlogP: -0.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281903  Sterimol/B1: 2.83205  Sterimol/B2: 2.893  Sterimol/B3: 3.73678
  Sterimol/B4: 4.84739  Sterimol/L: 9.80599 
 
 Surface and Volume Properties
  Accessible surface: 347.014  Positive charged surface: 300.406  Negative charged surface: 46.6081  Volume: 169.875
  Hydrophobic surface: 273.128  Hydrophilic surface: 73.886
 
 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:


MMs00079800
ASINEX-ZINC00128696