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CHEMBRIDGE-ZINC03997103

 MMsINC code: MMs00758149
Type: Ionized
Formula: C13H24NO+
SMILES:   O=C1CC([NH+](CC1C)C1CCCCC1)C
InChI:   InChI=1/C13H23NO/c1-10-9-14(11(2)8-13(10)15)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3/p+1/t10-,11+/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=21.2615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.341 g/mol  logS: -1.70819  SlogP: 1.2014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173008  Sterimol/B1: 2.33895  Sterimol/B2: 3.43551  Sterimol/B3: 4.05315
  Sterimol/B4: 7.5464  Sterimol/L: 12.3 
 
 Surface and Volume Properties
  Accessible surface: 438.829  Positive charged surface: 335.48  Negative charged surface: 103.35  Volume: 237.5
  Hydrophobic surface: 359.987  Hydrophilic surface: 78.842
 
 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:


MMs00758148
CHEMBRIDGE-ZINC03997103