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PUBCHEM-ZINC02868771

 MMsINC code: MMs02947748
Type: Neutral
Formula: C24H24N2O6
SMILES:   O1C2C3C(C(C(C3)C2)C(=O)Nc2cc(ccc2)C(=O)Nc2ccc(OC)cc2OC)C1=O
InChI:   InChI=1/C24H24N2O6/c1-30-15-6-7-17(19(11-15)31-2)26-22(27)12-4-3-5-14(8-12)25-23(28)20-13-9-16-18(10-13)32-24(29)21(16)20/h3-8,11,13,16,18,20-21H,9-10H2,1-2H3,(H,25,28)(H,26,27)/t13-,16+,18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.464 g/mol  logS: -4.58157  SlogP: 3.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429418  Sterimol/B1: 2.04866  Sterimol/B2: 2.86966  Sterimol/B3: 4.62701
  Sterimol/B4: 9.65345  Sterimol/L: 19.3996 
 
 Surface and Volume Properties
  Accessible surface: 707.259  Positive charged surface: 486.798  Negative charged surface: 220.46  Volume: 398.375
  Hydrophobic surface: 561.226  Hydrophilic surface: 146.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.