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OAKWOOD-ZINC00388404

 MMsINC code: MMs02542952
Type: Neutral
Formula: C5H12O3
SMILES:   O(C(OC)COC)C
InChI:   InChI=1/C5H12O3/c1-6-4-5(7-2)8-3/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.148 g/mol  logS: 0.10081  SlogP: 0.2517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11417  Sterimol/B1: 2.47965  Sterimol/B2: 3.35409  Sterimol/B3: 3.89922
  Sterimol/B4: 4.02644  Sterimol/L: 9.4648 
 
 Surface and Volume Properties
  Accessible surface: 320.552  Positive charged surface: 296.039  Negative charged surface: 24.513  Volume: 125.5
  Hydrophobic surface: 294.796  Hydrophilic surface: 25.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.