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ASINEX-ZINC00856541

 MMsINC code: MMs00195308
Type: Neutral
Formula: C27H24O4
SMILES:   O1CC1COc1c2c(ccc1Cc1ccc3c(cccc3)c1OCC1OC1)cccc2
InChI:   InChI=1/C27H24O4/c1-3-7-24-18(5-1)9-11-20(26(24)30-16-22-14-28-22)13-21-12-10-19-6-2-4-8-25(19)27(21)31-17-23-15-29-23/h1-12,22-23H,13-17H2/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.485 g/mol  logS: -7.62729  SlogP: 5.13897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.263302  Sterimol/B1: 2.70366  Sterimol/B2: 3.29909  Sterimol/B3: 7.04217
  Sterimol/B4: 9.43362  Sterimol/L: 16.1138 
 
 Surface and Volume Properties
  Accessible surface: 703.718  Positive charged surface: 369.322  Negative charged surface: 317.557  Volume: 407.625
  Hydrophobic surface: 644.195  Hydrophilic surface: 59.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.