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PUBCHEM-ZINC06385315

 MMsINC code: MMs03699544
Type: Neutral
Formula: C5H11NO2
SMILES:   OC(CNCC)C=O
InChI:   InChI=1/C5H11NO2/c1-2-6-3-5(8)4-7/h4-6,8H,2-3H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.4853  SlogP: -0.8443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885048  Sterimol/B1: 2.89821  Sterimol/B2: 3.05782  Sterimol/B3: 3.18376
  Sterimol/B4: 3.22464  Sterimol/L: 11.0938 
 
 Surface and Volume Properties
  Accessible surface: 312.902  Positive charged surface: 233.803  Negative charged surface: 79.0991  Volume: 123.125
  Hydrophobic surface: 172.137  Hydrophilic surface: 140.765
 
 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


MMs03699545
PUBCHEM-ZINC06385315