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ACROSORGANICS-ZINC01598683

 MMsINC code: MMs00009759
Type: Neutral
Formula: C4H7NO2
SMILES:   O=C(NC(=O)C)C
InChI:   InChI=1/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.105 g/mol  logS: -0.16514  SlogP: -0.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486822  Sterimol/B1: 2.37536  Sterimol/B2: 2.43767  Sterimol/B3: 2.51207
  Sterimol/B4: 3.71156  Sterimol/L: 9.50264 
 
 Surface and Volume Properties
  Accessible surface: 264.889  Positive charged surface: 161.651  Negative charged surface: 103.238  Volume: 96.5
  Hydrophobic surface: 170.107  Hydrophilic surface: 94.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.