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PUBCHEM-ZINC02741225

 MMsINC code: MMs02914500
Type: Neutral
Formula: C18H22ClNO2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1)CNCC
InChI:   InChI=1/C18H22ClNO2/c1-3-20-12-15-10-16(19)18(17(11-15)21-4-2)22-13-14-8-6-5-7-9-14/h5-11,20H,3-4,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.832 g/mol  logS: -4.38275  SlogP: 4.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373317  Sterimol/B1: 2.06939  Sterimol/B2: 4.32948  Sterimol/B3: 4.85935
  Sterimol/B4: 7.09321  Sterimol/L: 18.4744 
 
 Surface and Volume Properties
  Accessible surface: 614.593  Positive charged surface: 390.086  Negative charged surface: 224.506  Volume: 318.375
  Hydrophobic surface: 533.419  Hydrophilic surface: 81.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02914501
PUBCHEM-ZINC02741225