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NCID-ZINC01721940

 MMsINC code: MMs02346517
Type: Neutral
Formula: C9H18NO+
SMILES:   O=C1C(C[N+](CC1C)(C)C)C
InChI:   InChI=1/C9H18NO/c1-7-5-10(3,4)6-8(2)9(7)11/h7-8H,5-6H2,1-4H3/q+1/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -0.00562  SlogP: 0.9177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325515  Sterimol/B1: 2.41388  Sterimol/B2: 3.10439  Sterimol/B3: 3.53692
  Sterimol/B4: 7.34669  Sterimol/L: 9.08161 
 
 Surface and Volume Properties
  Accessible surface: 350.255  Positive charged surface: 289.121  Negative charged surface: 61.1332  Volume: 173.75
  Hydrophobic surface: 245.495  Hydrophilic surface: 104.76
 
 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.