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CHEMBRIDGE-ZINC04949667

 MMsINC code: MMs00813444
Type: Neutral
Formula: C14H20ClNO3
SMILES:   ClC=1CC(C(=O)NC2CCCCC2)C(CC=1)C(O)=O
InChI:   InChI=1/C14H20ClNO3/c15-9-6-7-11(14(18)19)12(8-9)13(17)16-10-4-2-1-3-5-10/h6,10-12H,1-5,7-8H2,(H,16,17)(H,18,19)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=15.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.771 g/mol  logS: -1.99238  SlogP: 2.7777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535118  Sterimol/B1: 2.89865  Sterimol/B2: 3.3979  Sterimol/B3: 5.19937
  Sterimol/B4: 5.82125  Sterimol/L: 14.3256 
 
 Surface and Volume Properties
  Accessible surface: 501.825  Positive charged surface: 325.81  Negative charged surface: 176.016  Volume: 263.625
  Hydrophobic surface: 387.931  Hydrophilic surface: 113.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00813445
CHEMBRIDGE-ZINC04949667