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PUBCHEM-ZINC05650425

 MMsINC code: MMs03336685
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1738 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: 0.0764922  Sterimol/B1: 2.73488  Sterimol/B2: 3.05166  Sterimol/B3: 3.21763
  Sterimol/B4: 3.23872  Sterimol/L: 11.825 
 
 Surface and Volume Properties
  Accessible surface: 327.096  Positive charged surface: 260.896  Negative charged surface: 66.2001  Volume: 129.625
  Hydrophobic surface: 192.36  Hydrophilic surface: 134.736
 
 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


MMs03336686
PUBCHEM-ZINC05650425