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PUBCHEM-ZINC04670739

 MMsINC code: MMs03151065
Type: Neutral
Formula: C18H21ClFNO3
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1F)CNCCO
InChI:   InChI=1/C18H21ClFNO3/c1-2-23-17-10-13(11-21-7-8-22)9-15(19)18(17)24-12-14-5-3-4-6-16(14)20/h3-6,9-10,21-22H,2,7-8,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.821 g/mol  logS: -4.14798  SlogP: 4.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701087  Sterimol/B1: 2.42179  Sterimol/B2: 4.02473  Sterimol/B3: 4.10317
  Sterimol/B4: 9.52873  Sterimol/L: 18.4469 
 
 Surface and Volume Properties
  Accessible surface: 643.156  Positive charged surface: 410.258  Negative charged surface: 232.898  Volume: 330.125
  Hydrophobic surface: 543.281  Hydrophilic surface: 99.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03151066
PUBCHEM-ZINC04670739