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ENAMINE-ZINC02250992

 MMsINC code: MMs01248928
Type: Neutral
Formula: C27H24N2O6
SMILES:   O(CC(=O)Nc1ccccc1C(O)=O)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc
1
InChI:   InChI=1/C27H24N2O6/c1-3-34-27(33)25-17(2)29(18-9-5-4-6-10-18)23-14-13-19(15-21(23)25)35-16-24(30)28-22-12-8-7-11-20(22)26(31)32/h4-15H,3,16H2,1-2H3,(H,28,30)(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.497 g/mol  logS: -6.43119  SlogP: 4.83132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256909  Sterimol/B1: 2.51302  Sterimol/B2: 2.99846  Sterimol/B3: 4.7077
  Sterimol/B4: 12.7169  Sterimol/L: 19.2127 
 
 Surface and Volume Properties
  Accessible surface: 799.979  Positive charged surface: 467.737  Negative charged surface: 326.269  Volume: 442.375
  Hydrophobic surface: 607.883  Hydrophilic surface: 192.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01248929
ENAMINE-ZINC02250992