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IBS-ZINC02104000

 MMsINC code: MMs01785772
Type: Ionized
Formula: C20H15ClNO6-
SMILES:   Clc1ccc(cc1)CC(NC(=O)CC1=CC(Oc2c1ccc(O)c2)=O)C(=O)[O-]
InChI:   InChI=1/C20H16ClNO6/c21-13-3-1-11(2-4-13)7-16(20(26)27)22-18(24)8-12-9-19(25)28-17-10-14(23)5-6-15(12)17/h1-6,9-10,16,23H,7-8H2,(H,22,24)(H,26,27)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.794 g/mol  logS: -5.29308  SlogP: 1.21547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873136  Sterimol/B1: 2.74312  Sterimol/B2: 4.86513  Sterimol/B3: 5.18185
  Sterimol/B4: 6.88651  Sterimol/L: 16.1818 
 
 Surface and Volume Properties
  Accessible surface: 607.619  Positive charged surface: 279.949  Negative charged surface: 327.67  Volume: 346.375
  Hydrophobic surface: 397.764  Hydrophilic surface: 209.855
 
 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:


MMs01785771
IBS-ZINC02104000