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PUBCHEM-ZINC05963059

 MMsINC code: MMs03463399
Type: Neutral
Formula: C15H18ClNO4
SMILES:   Clc1ccc(NC(OCC2CC2)=O)cc1C(OC(C)C)=O
InChI:   InChI=1/C15H18ClNO4/c1-9(2)21-14(18)12-7-11(5-6-13(12)16)17-15(19)20-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.765 g/mol  logS: -4.06294  SlogP: 3.8637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515336  Sterimol/B1: 2.1031  Sterimol/B2: 2.95682  Sterimol/B3: 4.80943
  Sterimol/B4: 8.87117  Sterimol/L: 15.2025 
 
 Surface and Volume Properties
  Accessible surface: 586.178  Positive charged surface: 357.194  Negative charged surface: 228.984  Volume: 288.5
  Hydrophobic surface: 416.214  Hydrophilic surface: 169.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.