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ACROSORGANICS-ZINC02585854

MMsINC code: MMs00014936

Type: Neutral
Formula: C14H18ClNO4
SMILES:   Clc1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(O)=O
InChI:   InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)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)=25.0831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.754 g/mol  logS: -3.20151  SlogP: 3.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14405  Sterimol/B1: 2.44462  Sterimol/B2: 4.87263  Sterimol/B3: 6.35964
  Sterimol/B4: 6.48264  Sterimol/L: 13.4287 
 
 Surface and Volume Properties
  Accessible surface: 537.355  Positive charged surface: 301.608  Negative charged surface: 235.747  Volume: 275.875
  Hydrophobic surface: 370.374  Hydrophilic surface: 166.981
 
 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


MMs00014937
ACROSORGANICS-ZINC02585854