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CHEMBRIDGE-ZINC02474309

 MMsINC code: MMs00710004
Type: Ionized
Formula: C11H20NO+
SMILES:   OC(CC#CC[NH+]1CCCCC1)C
InChI:   InChI=1/C11H19NO/c1-11(13)7-3-6-10-12-8-4-2-5-9-12/h11,13H,2,4-5,7-10H2,1H3/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=6.48513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.287 g/mol  logS: -1.15302  SlogP: -0.170492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556705  Sterimol/B1: 3.23215  Sterimol/B2: 3.35929  Sterimol/B3: 3.5337
  Sterimol/B4: 4.26002  Sterimol/L: 14.3905 
 
 Surface and Volume Properties
  Accessible surface: 446.836  Positive charged surface: 361.031  Negative charged surface: 85.8045  Volume: 209.5
  Hydrophobic surface: 334.903  Hydrophilic surface: 111.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00710003
CHEMBRIDGE-ZINC02474309