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NCID-ZINC01681600

 MMsINC code: MMs02315474
Type: Neutral
Formula: C7H16NO+
SMILES:   O1CC[N+](CC1)(CC)C
InChI:   InChI=1/C7H16NO/c1-3-8(2)4-6-9-7-5-8/h3-7H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: 0.02326  SlogP: 0.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329261  Sterimol/B1: 3.13352  Sterimol/B2: 3.39587  Sterimol/B3: 3.78951
  Sterimol/B4: 3.90841  Sterimol/L: 9.52656 
 
 Surface and Volume Properties
  Accessible surface: 307.032  Positive charged surface: 272.244  Negative charged surface: 34.7881  Volume: 145.125
  Hydrophobic surface: 243.057  Hydrophilic surface: 63.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.