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NCID-ZINC06005023

 MMsINC code: MMs02515693
Type: Neutral
Formula: C25H34O6
SMILES:   O1C(C(O)CCc2ccccc2O)C(OC1(CC)CC)C(O)CCc1ccccc1O
InChI:   InChI=1/C25H34O6/c1-3-25(4-2)30-23(21(28)15-13-17-9-5-7-11-19(17)26)24(31-25)22(29)16-14-18-10-6-8-12-20(18)27/h5-12,21-24,26-29H,3-4,13-16H2,1-2H3/t21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.541 g/mol  logS: -4.07188  SlogP: 3.68524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981408  Sterimol/B1: 2.3286  Sterimol/B2: 2.51029  Sterimol/B3: 6.2955
  Sterimol/B4: 9.08374  Sterimol/L: 20.9467 
 
 Surface and Volume Properties
  Accessible surface: 749.477  Positive charged surface: 479.441  Negative charged surface: 270.037  Volume: 429.75
  Hydrophobic surface: 580.258  Hydrophilic surface: 169.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.