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APOLLO-ZINC01726124

 MMsINC code: MMs00049903
Type: Neutral
Formula: C13H18O5
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(OCC)=O
InChI:   InChI=1/C13H18O5/c1-5-18-12(14)8-9-6-10(15-2)13(17-4)11(7-9)16-3/h6-7H,5,8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.282 g/mol  logS: -2.30643  SlogP: 1.81797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518383  Sterimol/B1: 2.68734  Sterimol/B2: 3.46293  Sterimol/B3: 5.92822
  Sterimol/B4: 5.93033  Sterimol/L: 15.5819 
 
 Surface and Volume Properties
  Accessible surface: 515.058  Positive charged surface: 432.557  Negative charged surface: 82.5018  Volume: 249
  Hydrophobic surface: 437.918  Hydrophilic surface: 77.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.