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CHEMBRIDGE-ZINC04913514

 MMsINC code: MMs00810993
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(CC(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(O)=O)c1c(cccc1C)C
InChI:   InChI=1/C24H22N2O5/c1-15-6-5-7-16(2)22(15)31-14-21(27)26-20-9-4-3-8-19(20)23(28)25-18-12-10-17(11-13-18)24(29)30/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.69202  SlogP: 4.27144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572604  Sterimol/B1: 2.27774  Sterimol/B2: 4.66714  Sterimol/B3: 6.51412
  Sterimol/B4: 9.30391  Sterimol/L: 18.0829 
 
 Surface and Volume Properties
  Accessible surface: 711.678  Positive charged surface: 406.422  Negative charged surface: 305.256  Volume: 395.125
  Hydrophobic surface: 553.357  Hydrophilic surface: 158.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs00810994
CHEMBRIDGE-ZINC04913514