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NCID-ZINC04901311

 MMsINC code: MMs02415486
Type: Ionized
Formula: C7H16NO+
SMILES:   OCC1[NH+](CCC1)CC
InChI:   InChI=1/C7H15NO/c1-2-8-5-3-4-7(8)6-9/h7,9H,2-6H2,1H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.14109  SlogP: -0.9541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24999  Sterimol/B1: 2.95423  Sterimol/B2: 3.36089  Sterimol/B3: 4.06037
  Sterimol/B4: 4.25147  Sterimol/L: 9.54315 
 
 Surface and Volume Properties
  Accessible surface: 333.93  Positive charged surface: 285.711  Negative charged surface: 48.219  Volume: 147.375
  Hydrophobic surface: 256.939  Hydrophilic surface: 76.991
 
 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:


MMs02415485
NCID-ZINC04901311