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COMGENEX-ZINC06705801

 MMsINC code: MMs01189257
Type: Neutral
Formula: C27H26NO3-
SMILES:   O(c1cc(ccc1)C(CC(=O)[O-])c1c2c(n(c1)CC)c(ccc2)CC)c1ccccc1
InChI:   InChI=1/C27H27NO3/c1-3-19-10-9-15-23-25(18-28(4-2)27(19)23)24(17-26(29)30)20-11-8-14-22(16-20)31-21-12-6-5-7-13-21/h5-16,18,24H,3-4,17H2,1-2H3,(H,29,30)/p-1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -6.1701  SlogP: 5.55417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133331  Sterimol/B1: 2.31553  Sterimol/B2: 3.62624  Sterimol/B3: 6.04358
  Sterimol/B4: 9.79772  Sterimol/L: 17.8621 
 
 Surface and Volume Properties
  Accessible surface: 713.926  Positive charged surface: 412.423  Negative charged surface: 298.872  Volume: 422.625
  Hydrophobic surface: 586.634  Hydrophilic surface: 127.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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


MMs01189258
COMGENEX-ZINC06705801