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NCID-ZINC04769298

 MMsINC code: MMs02402045
Type: Neutral
Formula: C27H27NO5
SMILES:   O(C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2\N=C\c2ccccc2)C=CC1=O
InChI:   InChI=1/C27H27NO5/c1-30-23-15-20-19(11-13-22(23)29)25-18(14-24(31-2)26(32-3)27(25)33-4)10-12-21(20)28-16-17-8-6-5-7-9-17/h5-9,11,13-16,21H,10,12H2,1-4H3/b28-16+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.515 g/mol  logS: -5.89368  SlogP: 4.56907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184247  Sterimol/B1: 2.18516  Sterimol/B2: 3.42028  Sterimol/B3: 6.56771
  Sterimol/B4: 10.3105  Sterimol/L: 17.1096 
 
 Surface and Volume Properties
  Accessible surface: 709.956  Positive charged surface: 524.943  Negative charged surface: 185.012  Volume: 433.375
  Hydrophobic surface: 633.774  Hydrophilic surface: 76.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.