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CHEMBLOCK-ZINC04710773

 MMsINC code: MMs00572382
Type: Neutral
Formula: C28H29NO3
SMILES:   O1C2C(CCCC2)c2c(cc(OC)c(OC)c2)C1c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C28H29NO3/c1-29-23-10-6-4-8-18(23)21-14-17(12-13-24(21)29)28-22-16-27(31-3)26(30-2)15-20(22)19-9-5-7-11-25(19)32-28/h4,6,8,10,12-16,19,25,28H,5,7,9,11H2,1-3H3/t19-,25-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -6.72813  SlogP: 6.9492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124496  Sterimol/B1: 2.33006  Sterimol/B2: 3.96626  Sterimol/B3: 6.41492
  Sterimol/B4: 8.38906  Sterimol/L: 16.6233 
 
 Surface and Volume Properties
  Accessible surface: 694.135  Positive charged surface: 506.701  Negative charged surface: 179.931  Volume: 426.5
  Hydrophobic surface: 670.906  Hydrophilic surface: 23.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.