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PUBCHEM-ZINC06031623

 MMsINC code: MMs03504215
Type: Neutral
Formula: C16H16ClNO7
SMILES:   Clc1cc(cc2c1CC(OC2=O)C)C(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C16H16ClNO7/c1-7-4-9-10(16(24)25-7)5-8(6-11(9)17)14(21)18-12(15(22)23)2-3-13(19)20/h5-7,12H,2-4H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t7-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.757 g/mol  logS: -3.23348  SlogP: 1.48917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549603  Sterimol/B1: 3.83415  Sterimol/B2: 3.91975  Sterimol/B3: 4.69201
  Sterimol/B4: 5.57809  Sterimol/L: 16.7807 
 
 Surface and Volume Properties
  Accessible surface: 589.574  Positive charged surface: 310.81  Negative charged surface: 278.764  Volume: 307.375
  Hydrophobic surface: 289.643  Hydrophilic surface: 299.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03504216
PUBCHEM-ZINC06031623