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PUBCHEM-ZINC04202897

 MMsINC code: MMs03099162
Type: Neutral
Formula: C5H11NO2
SMILES:   O1CC(NCC1)CO
InChI:   InChI=1/C5H11NO2/c7-3-5-4-8-2-1-6-5/h5-7H,1-4H2/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.55358  SlogP: -1.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155719  Sterimol/B1: 2.28874  Sterimol/B2: 2.76203  Sterimol/B3: 2.89237
  Sterimol/B4: 4.76013  Sterimol/L: 9.65198 
 
 Surface and Volume Properties
  Accessible surface: 290.853  Positive charged surface: 251.233  Negative charged surface: 39.6203  Volume: 118.75
  Hydrophobic surface: 203.569  Hydrophilic surface: 87.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03099163
PUBCHEM-ZINC04202897