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NCID-ZINC01693622

 MMsINC code: MMs02325090
Type: Neutral
Formula: C10H18O4
SMILES:   O1C(C)C(OC1(CC(OCC)=O)C)C
InChI:   InChI=1/C10H18O4/c1-5-12-9(11)6-10(4)13-7(2)8(3)14-10/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.67955  SlogP: 1.4796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105017  Sterimol/B1: 2.88567  Sterimol/B2: 3.45325  Sterimol/B3: 3.77497
  Sterimol/B4: 5.06342  Sterimol/L: 13.6759 
 
 Surface and Volume Properties
  Accessible surface: 439.499  Positive charged surface: 315.978  Negative charged surface: 123.521  Volume: 205.5
  Hydrophobic surface: 311.426  Hydrophilic surface: 128.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.