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COMGENEX-ZINC06710257

 MMsINC code: MMs01190863
Type: Neutral
Formula: C26H25NO4
SMILES:   O(C)c1ccc(cc1)C(CC(O)=O)c1c2c(n(c1)Cc1ccc(OC)cc1)cccc2
InChI:   InChI=1/C26H25NO4/c1-30-20-11-7-18(8-12-20)16-27-17-24(22-5-3-4-6-25(22)27)23(15-26(28)29)19-9-13-21(31-2)14-10-19/h3-14,17,23H,15-16H2,1-2H3,(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -4.9927  SlogP: 5.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165492  Sterimol/B1: 3.3775  Sterimol/B2: 5.3312  Sterimol/B3: 5.61709
  Sterimol/B4: 8.67645  Sterimol/L: 16.507 
 
 Surface and Volume Properties
  Accessible surface: 704.669  Positive charged surface: 468.27  Negative charged surface: 231.182  Volume: 409.625
  Hydrophobic surface: 582.872  Hydrophilic surface: 121.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01190864
COMGENEX-ZINC06710257