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PUBCHEM-ZINC04202629

 MMsINC code: MMs03098929
Type: Neutral
Formula: C5H11NO2
SMILES:   O1CCNCC1CO
InChI:   InChI=1/C5H11NO2/c7-4-5-3-6-1-2-8-5/h5-7H,1-4H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7153 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: 0.156537  Sterimol/B1: 2.56719  Sterimol/B2: 3.21282  Sterimol/B3: 3.58946
  Sterimol/B4: 3.61414  Sterimol/L: 9.69773 
 
 Surface and Volume Properties
  Accessible surface: 292.933  Positive charged surface: 255.421  Negative charged surface: 37.5125  Volume: 118.5
  Hydrophobic surface: 202.917  Hydrophilic surface: 90.016
 
 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


MMs03098930
PUBCHEM-ZINC04202629