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PUBCHEM-ZINC02023823

 MMsINC code: MMs02857423
Type: Neutral
Formula: C6H14O2
SMILES:   O(C(CO)C)CCC
InChI:   InChI=1/C6H14O2/c1-3-4-8-6(2)5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.38683  SlogP: 0.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104764  Sterimol/B1: 2.88263  Sterimol/B2: 3.08083  Sterimol/B3: 3.20254
  Sterimol/B4: 3.70029  Sterimol/L: 10.7618 
 
 Surface and Volume Properties
  Accessible surface: 336.422  Positive charged surface: 267.382  Negative charged surface: 69.0402  Volume: 135.25
  Hydrophobic surface: 241.383  Hydrophilic surface: 95.039
 
 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.