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ACROSORGANICS-ZINC04291190

 MMsINC code: MMs00018201
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)C(O)C)CCC
InChI:   InChI=1/C6H12O3/c1-3-4-9-6(8)5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.65236  SlogP: 0.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675731  Sterimol/B1: 2.70057  Sterimol/B2: 3.24065  Sterimol/B3: 3.30424
  Sterimol/B4: 3.52313  Sterimol/L: 11.3003 
 
 Surface and Volume Properties
  Accessible surface: 341.314  Positive charged surface: 241.81  Negative charged surface: 99.5039  Volume: 136
  Hydrophobic surface: 213.301  Hydrophilic surface: 128.013
 
 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.