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MAYBRIDGE-ZINC04333225

 MMsINC code: MMs02167469
Type: Neutral
Formula: C21H19NO5
SMILES:   O1c2c(ccc(NC(=O)CC(CC(O)=O)c3ccccc3)c2)C(=CC1=O)C
InChI:   InChI=1/C21H19NO5/c1-13-9-21(26)27-18-12-16(7-8-17(13)18)22-19(23)10-15(11-20(24)25)14-5-3-2-4-6-14/h2-9,12,15H,10-11H2,1H3,(H,22,23)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -4.7671  SlogP: 3.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605735  Sterimol/B1: 3.61737  Sterimol/B2: 4.08195  Sterimol/B3: 4.35915
  Sterimol/B4: 5.81506  Sterimol/L: 18.7954 
 
 Surface and Volume Properties
  Accessible surface: 623.818  Positive charged surface: 358.026  Negative charged surface: 265.792  Volume: 338.625
  Hydrophobic surface: 438.279  Hydrophilic surface: 185.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02167470
MAYBRIDGE-ZINC04333225