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PUBCHEM-ZINC02383186

 MMsINC code: MMs02886255
Type: Ionized
Formula: C7H16NO2+
SMILES:   O1CC[NH+](CC1)CCCO
InChI:   InChI=1/C7H15NO2/c9-5-1-2-8-3-6-10-7-4-8/h9H,1-7H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.21 g/mol  logS: 0.24525  SlogP: -1.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111083  Sterimol/B1: 2.38258  Sterimol/B2: 2.95083  Sterimol/B3: 3.09698
  Sterimol/B4: 5.11869  Sterimol/L: 11.2361 
 
 Surface and Volume Properties
  Accessible surface: 348.557  Positive charged surface: 307.865  Negative charged surface: 40.6922  Volume: 155.875
  Hydrophobic surface: 261.063  Hydrophilic surface: 87.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02886254
PUBCHEM-ZINC02383186