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ENAMINE-ZINC06051890

 MMsINC code: MMs01651664
Type: Neutral
Formula: C28H23NO3
SMILES:   Oc1ccc(cc1)\C=C\1/CCCc2c/1nc1c(cccc1)c2C(OCc1ccccc1)=O
InChI:   InChI=1/C28H23NO3/c30-22-15-13-19(14-16-22)17-21-9-6-11-24-26(23-10-4-5-12-25(23)29-27(21)24)28(31)32-18-20-7-2-1-3-8-20/h1-5,7-8,10,12-17,30H,6,9,11,18H2/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.496 g/mol  logS: -6.7519  SlogP: 6.44067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636891  Sterimol/B1: 2.21779  Sterimol/B2: 3.22933  Sterimol/B3: 5.95063
  Sterimol/B4: 10.1668  Sterimol/L: 19.2243 
 
 Surface and Volume Properties
  Accessible surface: 722.368  Positive charged surface: 412.826  Negative charged surface: 304.491  Volume: 414.125
  Hydrophobic surface: 619.538  Hydrophilic surface: 102.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.