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ENAMINE-ZINC03238353

 MMsINC code: MMs01323301
Type: Neutral
Formula: C17H22ClNO3
SMILES:   Clc1ccc(cc1)CC(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C17H22ClNO3/c1-12-4-3-5-13(2)19(12)16(20)11-22-17(21)10-14-6-8-15(18)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.82 g/mol  logS: -4.03752  SlogP: 3.21517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.070267  Sterimol/B1: 2.33492  Sterimol/B2: 2.56907  Sterimol/B3: 5.25754
  Sterimol/B4: 6.33949  Sterimol/L: 17.6849 
 
 Surface and Volume Properties
  Accessible surface: 583.333  Positive charged surface: 354.714  Negative charged surface: 228.619  Volume: 308.5
  Hydrophobic surface: 491.907  Hydrophilic surface: 91.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.