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CHEMBRIDGE-ZINC02833689

 MMsINC code: MMs00722363
Type: Neutral
Formula: C16H20ClNO3
SMILES:   Clc1ccc(cc1)\C=C\C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C16H20ClNO3/c1-11(2)10-14(16(20)21-3)18-15(19)9-6-12-4-7-13(17)8-5-12/h4-9,11,14H,10H2,1-3H3,(H,18,19)/b9-6+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.793 g/mol  logS: -4.73871  SlogP: 3.0571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488205  Sterimol/B1: 2.388  Sterimol/B2: 2.42275  Sterimol/B3: 4.60671
  Sterimol/B4: 6.8871  Sterimol/L: 17.8142 
 
 Surface and Volume Properties
  Accessible surface: 581.584  Positive charged surface: 332.457  Negative charged surface: 249.127  Volume: 300.625
  Hydrophobic surface: 472.193  Hydrophilic surface: 109.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.