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COMGENEX-ZINC06710178

 MMsINC code: MMs01190823
Type: Neutral
Formula: C26H25NO4
SMILES:   O(C)c1cc(ccc1OC)C(CC(O)=O)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C26H25NO4/c1-30-24-13-12-19(14-25(24)31-2)21(15-26(28)29)22-17-27(16-18-8-4-3-5-9-18)23-11-7-6-10-20(22)23/h3-14,17,21H,15-16H2,1-2H3,(H,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.343 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: 0.184645  Sterimol/B1: 2.00204  Sterimol/B2: 2.84632  Sterimol/B3: 7.43838
  Sterimol/B4: 9.79123  Sterimol/L: 16.5945 
 
 Surface and Volume Properties
  Accessible surface: 702.72  Positive charged surface: 470.867  Negative charged surface: 229.789  Volume: 407.75
  Hydrophobic surface: 592.016  Hydrophilic surface: 110.704
 
 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


MMs01190824
COMGENEX-ZINC06710178