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CHEMDIV-ZINC05152197

 MMsINC code: MMs00993237
Type: Neutral
Formula: C14H15ClN2O3
SMILES:   Clc1ccc(cc1)-c1nc(on1)CC(CC(O)=O)(C)C
InChI:   InChI=1/C14H15ClN2O3/c1-14(2,8-12(18)19)7-11-16-13(17-20-11)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=73.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.738 g/mol  logS: -5.06302  SlogP: 3.43337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614298  Sterimol/B1: 2.93745  Sterimol/B2: 2.93746  Sterimol/B3: 4.03823
  Sterimol/B4: 5.05516  Sterimol/L: 17.2214 
 
 Surface and Volume Properties
  Accessible surface: 508.971  Positive charged surface: 263.565  Negative charged surface: 245.406  Volume: 264
  Hydrophobic surface: 356.865  Hydrophilic surface: 152.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00993238
CHEMDIV-ZINC05152197