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NCID-ZINC01717487

 MMsINC code: MMs02342911
Type: Neutral
Formula: C4H8O3
SMILES:   OC(C(O)C)C=O
InChI:   InChI=1/C4H8O3/c1-3(6)4(7)2-5/h2-4,6-7H,1H3/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.105 g/mol  logS: 0.45478  SlogP: -1.073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.310292  Sterimol/B1: 2.61479  Sterimol/B2: 2.9318  Sterimol/B3: 3.07964
  Sterimol/B4: 3.48348  Sterimol/L: 8.64128 
 
 Surface and Volume Properties
  Accessible surface: 265.402  Positive charged surface: 180.841  Negative charged surface: 84.5617  Volume: 98.875
  Hydrophobic surface: 106.366  Hydrophilic surface: 159.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.