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IBS-ZINC02300609

 MMsINC code: MMs01827402
Type: Neutral
Formula: C14H21ClN2O2
SMILES:   ClC=1CC2C(CC=1)C(=O)N(CCN(CC)CC)C2=O
InChI:   InChI=1/C14H21ClN2O2/c1-3-16(4-2)7-8-17-13(18)11-6-5-10(15)9-12(11)14(17)19/h5,11-12H,3-4,6-9H2,1-2H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=16.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.787 g/mol  logS: -1.50787  SlogP: 1.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11589  Sterimol/B1: 2.30596  Sterimol/B2: 4.26428  Sterimol/B3: 4.85164
  Sterimol/B4: 6.32992  Sterimol/L: 14.141 
 
 Surface and Volume Properties
  Accessible surface: 516.793  Positive charged surface: 323.585  Negative charged surface: 193.208  Volume: 273.375
  Hydrophobic surface: 391.57  Hydrophilic surface: 125.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01827403
IBS-ZINC02300609