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ACROSORGANICS-ZINC02555043

 MMsINC code: MMs00014186
Type: Neutral
Formula: C14H18ClNO4
SMILES:   Clc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.754 g/mol  logS: -3.38106  SlogP: 2.86037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132294  Sterimol/B1: 2.24799  Sterimol/B2: 4.85238  Sterimol/B3: 4.95799
  Sterimol/B4: 7.66242  Sterimol/L: 12.598 
 
 Surface and Volume Properties
  Accessible surface: 540.291  Positive charged surface: 292.305  Negative charged surface: 247.986  Volume: 274.625
  Hydrophobic surface: 372.044  Hydrophilic surface: 168.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00014187
ACROSORGANICS-ZINC02555043