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ENAMINE-ZINC06626693

 MMsINC code: MMs01687599
Type: Neutral
Formula: C17H26ClNO2
SMILES:   Clc1ccc(cc1)COCC(O)CNC1CCC(CC1)C
InChI:   InChI=1/C17H26ClNO2/c1-13-2-8-16(9-3-13)19-10-17(20)12-21-11-14-4-6-15(18)7-5-14/h4-7,13,16-17,19-20H,2-3,8-12H2,1H3/t13-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.853 g/mol  logS: -3.78613  SlogP: 3.6522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467431  Sterimol/B1: 2.76221  Sterimol/B2: 2.79535  Sterimol/B3: 4.5622
  Sterimol/B4: 4.65397  Sterimol/L: 19.7604 
 
 Surface and Volume Properties
  Accessible surface: 610.385  Positive charged surface: 396.643  Negative charged surface: 213.742  Volume: 317
  Hydrophobic surface: 531.069  Hydrophilic surface: 79.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01687600
ENAMINE-ZINC06626693