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IBS-ZINC02138974

 MMsINC code: MMs01794482
Type: Ionized
Formula: C22H17N2O6-
SMILES:   O1c2cc(OCC(=O)NC(Cc3c4c([nH]c3)cccc4)C(=O)[O-])ccc2C=CC1=O
InChI:   InChI=1/C22H18N2O6/c25-20(12-29-15-7-5-13-6-8-21(26)30-19(13)10-15)24-18(22(27)28)9-14-11-23-17-4-2-1-3-16(14)17/h1-8,10-11,18,23H,9,12H2,(H,24,25)(H,27,28)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.386 g/mol  logS: -5.36951  SlogP: 0.95627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444042  Sterimol/B1: 2.2312  Sterimol/B2: 3.74072  Sterimol/B3: 5.10543
  Sterimol/B4: 8.26858  Sterimol/L: 18.5057 
 
 Surface and Volume Properties
  Accessible surface: 659.892  Positive charged surface: 351.446  Negative charged surface: 305.073  Volume: 363.75
  Hydrophobic surface: 431.663  Hydrophilic surface: 228.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01794481
IBS-ZINC02138974