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AURORAFEINCHEMIE-ZINC06779978

 MMsINC code: MMs00481626
Type: Neutral
Formula: C20H30O7
SMILES:   O1C2OC(OC2C(OCc2ccc(OCCCC)cc2)C1C(O)CO)(C)C
InChI:   InChI=1/C20H30O7/c1-4-5-10-23-14-8-6-13(7-9-14)12-24-17-16(15(22)11-21)25-19-18(17)26-20(2,3)27-19/h6-9,15-19,21-22H,4-5,10-12H2,1-3H3/t15-,16-,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.453 g/mol  logS: -3.50729  SlogP: 2.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591372  Sterimol/B1: 2.92374  Sterimol/B2: 4.86149  Sterimol/B3: 4.93454
  Sterimol/B4: 7.41483  Sterimol/L: 20.2062 
 
 Surface and Volume Properties
  Accessible surface: 693.872  Positive charged surface: 502.054  Negative charged surface: 191.817  Volume: 374.375
  Hydrophobic surface: 496.688  Hydrophilic surface: 197.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.