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IBS-ZINC04763641

 MMsINC code: MMs01891996
Type: Ionized
Formula: C10H16NO+
SMILES:   O=C1CC([NH+](CC1C)CC#C)C
InChI:   InChI=1/C10H15NO/c1-4-5-11-7-8(2)10(12)6-9(11)3/h1,8-9H,5-7H2,2-3H3/p+1/t8-,9-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=10.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.1557  SlogP: -0.498092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257746  Sterimol/B1: 2.2472  Sterimol/B2: 2.62039  Sterimol/B3: 4.00945
  Sterimol/B4: 7.04772  Sterimol/L: 10.8359 
 
 Surface and Volume Properties
  Accessible surface: 381.824  Positive charged surface: 237.785  Negative charged surface: 144.039  Volume: 186.875
  Hydrophobic surface: 277.019  Hydrophilic surface: 104.805
 
 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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Parent related molecule:


MMs01891995
IBS-ZINC04763641