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PUBCHEM-ZINC05650436

 MMsINC code: MMs03336707
Type: Neutral
Formula: C5H13NO2
SMILES:   OC(CNCC)CO
InChI:   InChI=1/C5H13NO2/c1-2-6-3-5(8)4-7/h5-8H,2-4H2,1H3/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.164 g/mol  logS: 0.72039  SlogP: -1.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902096  Sterimol/B1: 2.70476  Sterimol/B2: 3.02748  Sterimol/B3: 3.19834
  Sterimol/B4: 3.21868  Sterimol/L: 11.812 
 
 Surface and Volume Properties
  Accessible surface: 327.742  Positive charged surface: 261.834  Negative charged surface: 65.9079  Volume: 128.5
  Hydrophobic surface: 190.119  Hydrophilic surface: 137.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03336708
PUBCHEM-ZINC05650436