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ACROSORGANICS-ZINC01702656

 MMsINC code: MMs00011430
Type: Neutral
Formula: C5H10O4
SMILES:   OC(C(O)CO)CC=O
InChI:   InChI=1/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 1.10261  SlogP: -1.7105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138722  Sterimol/B1: 2.48129  Sterimol/B2: 3.11328  Sterimol/B3: 3.30429
  Sterimol/B4: 3.71574  Sterimol/L: 10.9209 
 
 Surface and Volume Properties
  Accessible surface: 308.872  Positive charged surface: 213.953  Negative charged surface: 94.9192  Volume: 123
  Hydrophobic surface: 117.876  Hydrophilic surface: 190.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.