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PUBCHEM-ZINC06031621

 MMsINC code: MMs03504213
Type: Neutral
Formula: C17H20ClNO5
SMILES:   Clc1cc(cc2c1CC(OC2=O)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C17H20ClNO5/c1-8(2)4-14(16(21)22)19-15(20)10-6-12-11(13(18)7-10)5-9(3)24-17(12)23/h6-9,14H,4-5H2,1-3H3,(H,19,20)(H,21,22)/t9-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.802 g/mol  logS: -4.71337  SlogP: 2.67047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725454  Sterimol/B1: 3.99214  Sterimol/B2: 4.09224  Sterimol/B3: 4.10926
  Sterimol/B4: 5.47752  Sterimol/L: 16.684 
 
 Surface and Volume Properties
  Accessible surface: 591.044  Positive charged surface: 326.872  Negative charged surface: 264.171  Volume: 314.125
  Hydrophobic surface: 353.873  Hydrophilic surface: 237.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03504214
PUBCHEM-ZINC06031621