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IBS-ZINC02114757

 MMsINC code: MMs01788455
Type: Neutral
Formula: C23H20N2O5
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C23H20N2O5/c1-30-18-12-6-15(7-13-18)14-21(26)24-17-10-8-16(9-11-17)22(27)25-20-5-3-2-4-19(20)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -5.40611  SlogP: 3.82687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505313  Sterimol/B1: 2.25065  Sterimol/B2: 2.51902  Sterimol/B3: 5.59685
  Sterimol/B4: 8.18466  Sterimol/L: 20.7508 
 
 Surface and Volume Properties
  Accessible surface: 689.545  Positive charged surface: 433.045  Negative charged surface: 256.499  Volume: 375.125
  Hydrophobic surface: 527.801  Hydrophilic surface: 161.744
 
 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


MMs01788456
IBS-ZINC02114757