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SIAL-ZINC02163760

 MMsINC code: MMs03913938
Type: Ionized
Formula: C5H14NO2+
SMILES:   OCCC[NH2+]CCO
InChI:   InChI=1/C5H13NO2/c7-4-1-2-6-3-5-8/h6-8H,1-5H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.79266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.172 g/mol  logS: 0.87022  SlogP: -2.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758891  Sterimol/B1: 2.57022  Sterimol/B2: 2.92486  Sterimol/B3: 2.98988
  Sterimol/B4: 3.50573  Sterimol/L: 11.3387 
 
 Surface and Volume Properties
  Accessible surface: 330.741  Positive charged surface: 288.87  Negative charged surface: 41.872  Volume: 129.5
  Hydrophobic surface: 203.396  Hydrophilic surface: 127.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03913937
SIAL-ZINC02163760