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CHEMBRIDGE-ZINC02251207

 MMsINC code: MMs00705396
Type: Neutral
Formula: C16H16ClNO4
SMILES:   Clc1ccc(N2C(=O)C3C(CCC(C3)C)C2=O)cc1C(O)=O
InChI:   InChI=1/C16H16ClNO4/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)9-3-5-13(17)12(7-9)16(21)22/h3,5,7-8,10-11H,2,4,6H2,1H3,(H,21,22)/t8-,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.76 g/mol  logS: -4.33182  SlogP: 2.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063668  Sterimol/B1: 2.42407  Sterimol/B2: 4.18449  Sterimol/B3: 4.58022
  Sterimol/B4: 4.93143  Sterimol/L: 15.1214 
 
 Surface and Volume Properties
  Accessible surface: 512.204  Positive charged surface: 295.655  Negative charged surface: 216.549  Volume: 279
  Hydrophobic surface: 347.533  Hydrophilic surface: 164.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00705397
CHEMBRIDGE-ZINC02251207