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SPECS-ZINC04099945

MMsINC code: MMs03936741

Type: Neutral
Formula: C9H18O4
SMILES:   O1C(C(O)C)C(OC1(C)C)C(O)C
InChI:   InChI=1/C9H18O4/c1-5(10)7-8(6(2)11)13-9(3,4)12-7/h5-8,10-11H,1-4H3/t5-,6+,7+,8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.9816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.239 g/mol  logS: -0.98438  SlogP: 0.2681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312661  Sterimol/B1: 1.969  Sterimol/B2: 3.43871  Sterimol/B3: 3.60032
  Sterimol/B4: 7.6526  Sterimol/L: 8.9157 
 
 Surface and Volume Properties
  Accessible surface: 395.194  Positive charged surface: 294.772  Negative charged surface: 100.422  Volume: 191
  Hydrophobic surface: 246.177  Hydrophilic surface: 149.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.