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PUBCHEM-ZINC06030200

 MMsINC code: MMs03502653
Type: Neutral
Formula: C8H18O3
SMILES:   O(C(C(O)C)C)C(C(O)C)C
InChI:   InChI=1/C8H18O3/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3/t5-,6+,7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.63694  SlogP: 0.5416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185114  Sterimol/B1: 2.46676  Sterimol/B2: 2.68453  Sterimol/B3: 3.63865
  Sterimol/B4: 5.24185  Sterimol/L: 10.6567 
 
 Surface and Volume Properties
  Accessible surface: 375.744  Positive charged surface: 274.527  Negative charged surface: 101.217  Volume: 176.375
  Hydrophobic surface: 216.269  Hydrophilic surface: 159.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.