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ASINEX-ZINC04488508

 MMsINC code: MMs00342211
Type: Neutral
Formula: C20H24FNO3
SMILES:   Fc1ccc(cc1)COc1ccc(cc1OC)CNCC1OCCC1
InChI:   InChI=1/C20H24FNO3/c1-23-20-11-16(12-22-13-18-3-2-10-24-18)6-9-19(20)25-14-15-4-7-17(21)8-5-15/h4-9,11,18,22H,2-3,10,12-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.414 g/mol  logS: -3.98404  SlogP: 4.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681989  Sterimol/B1: 2.38742  Sterimol/B2: 3.5682  Sterimol/B3: 4.80159
  Sterimol/B4: 7.24736  Sterimol/L: 20.6089 
 
 Surface and Volume Properties
  Accessible surface: 663.254  Positive charged surface: 473.228  Negative charged surface: 190.027  Volume: 341.375
  Hydrophobic surface: 619.038  Hydrophilic surface: 44.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00342212
ASINEX-ZINC04488508