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AURORAFEINCHEMIE-ZINC04026862

 MMsINC code: MMs00461920
Type: Neutral
Formula: C15H20ClNO
SMILES:   Clc1ccc(cc1)C1NCCC2(O)C1CCCC2
InChI:   InChI=1/C15H20ClNO/c16-12-6-4-11(5-7-12)14-13-3-1-2-8-15(13,18)9-10-17-14/h4-7,13-14,17-18H,1-3,8-10H2/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.784 g/mol  logS: -3.35344  SlogP: 3.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158874  Sterimol/B1: 2.59869  Sterimol/B2: 3.92378  Sterimol/B3: 4.32949
  Sterimol/B4: 5.50413  Sterimol/L: 13.2432 
 
 Surface and Volume Properties
  Accessible surface: 455.07  Positive charged surface: 279.559  Negative charged surface: 175.512  Volume: 257.5
  Hydrophobic surface: 404.851  Hydrophilic surface: 50.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00461921
AURORAFEINCHEMIE-ZINC04026862