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ACROSORGANICS-ZINC01657408

 MMsINC code: MMs00010334
Type: Neutral
Formula: C4H10O
SMILES:   O(CC)CC
InChI:   InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.36685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 74.123 g/mol  logS: -0.3876  SlogP: 1.0428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968762  Sterimol/B1: 2.11452  Sterimol/B2: 2.37545  Sterimol/B3: 2.37614
  Sterimol/B4: 3.04704  Sterimol/L: 9.62164 
 
 Surface and Volume Properties
  Accessible surface: 267.602  Positive charged surface: 213.889  Negative charged surface: 53.7128  Volume: 93.125
  Hydrophobic surface: 213.889  Hydrophilic surface: 53.713
 
 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.