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NCID-ZINC01698647

 MMsINC code: MMs02328941
Type: Neutral
Formula: C19H28ClNO2
SMILES:   Clc1cc(ccc1)C(O)(CCN1CCOCC1)C1CCCCC1
InChI:   InChI=1/C19H28ClNO2/c20-18-8-4-7-17(15-18)19(22,16-5-2-1-3-6-16)9-10-21-11-13-23-14-12-21/h4,7-8,15-16,22H,1-3,5-6,9-14H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.891 g/mol  logS: -4.4557  SlogP: 4.1417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207832  Sterimol/B1: 2.64393  Sterimol/B2: 3.45686  Sterimol/B3: 5.79928
  Sterimol/B4: 8.04742  Sterimol/L: 13.8906 
 
 Surface and Volume Properties
  Accessible surface: 577.692  Positive charged surface: 409.193  Negative charged surface: 168.499  Volume: 334.875
  Hydrophobic surface: 535.564  Hydrophilic surface: 42.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02328942
NCID-ZINC01698647