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PUBCHEM-ZINC02034513

 MMsINC code: MMs02860643
Type: Neutral
Formula: C4H10O
SMILES:   O(C(C)C)C
InChI:   InChI=1/C4H10O/c1-4(2)5-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.98909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.123 g/mol  logS: -0.3876  SlogP: 1.0412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168699  Sterimol/B1: 1.90227  Sterimol/B2: 2.62667  Sterimol/B3: 3.43634
  Sterimol/B4: 4.34664  Sterimol/L: 8.1463 
 
 Surface and Volume Properties
  Accessible surface: 256.27  Positive charged surface: 204.736  Negative charged surface: 51.5337  Volume: 93.75
  Hydrophobic surface: 204.448  Hydrophilic surface: 51.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.