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ACROSORGANICS-ZINC03860159

 MMsINC code: MMs00015286
Type: Neutral
Formula: C4H7NO2
SMILES:   O1CCC(N)C1=O
InChI:   InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.105 g/mol  logS: -0.04068  SlogP: -0.7394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246422  Sterimol/B1: 2.12637  Sterimol/B2: 2.65486  Sterimol/B3: 2.89434
  Sterimol/B4: 4.83912  Sterimol/L: 7.77406 
 
 Surface and Volume Properties
  Accessible surface: 253.663  Positive charged surface: 178.645  Negative charged surface: 75.0186  Volume: 94.75
  Hydrophobic surface: 125.265  Hydrophilic surface: 128.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.