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CHEMBRIDGE-ZINC04990909

 MMsINC code: MMs00823062
Type: Neutral
Formula: C15H20ClNO4
SMILES:   Clc1ccc(OC(C(=O)NC(C(C)C)C(O)=O)(C)C)cc1
InChI:   InChI=1/C15H20ClNO4/c1-9(2)12(13(18)19)17-14(20)15(3,4)21-11-7-5-10(16)6-8-11/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.781 g/mol  logS: -3.72313  SlogP: 2.7228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214141  Sterimol/B1: 2.37575  Sterimol/B2: 5.45511  Sterimol/B3: 5.4649
  Sterimol/B4: 6.32018  Sterimol/L: 13.2852 
 
 Surface and Volume Properties
  Accessible surface: 531.587  Positive charged surface: 292.852  Negative charged surface: 238.735  Volume: 286.875
  Hydrophobic surface: 366.122  Hydrophilic surface: 165.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00823063
CHEMBRIDGE-ZINC04990909