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NCID-ZINC01662131

 MMsINC code: MMs02298975
Type: Neutral
Formula: C10H18NO+
SMILES:   O=C1CC2[N+](CC1)(CCCC2)C
InChI:   InChI=1/C10H18NO/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h9H,2-8H2,1H3/q+1/t9-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -0.35623  SlogP: 1.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272563  Sterimol/B1: 1.969  Sterimol/B2: 3.18674  Sterimol/B3: 4.6136
  Sterimol/B4: 4.79405  Sterimol/L: 10.0295 
 
 Surface and Volume Properties
  Accessible surface: 347.112  Positive charged surface: 273.057  Negative charged surface: 74.0553  Volume: 180
  Hydrophobic surface: 276.425  Hydrophilic surface: 70.687
 
 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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Ions/Tautomers related molecules: no related molecules available.