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PUBCHEM-ZINC04202898

 MMsINC code: MMs03099164
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9337 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: 0.130407  Sterimol/B1: 2.2648  Sterimol/B2: 2.80552  Sterimol/B3: 2.82468
  Sterimol/B4: 4.76233  Sterimol/L: 9.67496 
 
 Surface and Volume Properties
  Accessible surface: 292.473  Positive charged surface: 255.609  Negative charged surface: 36.8641  Volume: 117
  Hydrophobic surface: 205.22  Hydrophilic surface: 87.253
 
 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


MMs03099165
PUBCHEM-ZINC04202898