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PUBCHEM-ZINC06175003

 MMsINC code: MMs03581074
Type: Neutral
Formula: C20H22FNO3
SMILES:   Fc1ccc(cc1)C(N1CCCCC1C(O)=O)c1ccccc1OC
InChI:   InChI=1/C20H22FNO3/c1-25-18-8-3-2-6-16(18)19(14-9-11-15(21)12-10-14)22-13-5-4-7-17(22)20(23)24/h2-3,6,8-12,17,19H,4-5,7,13H2,1H3,(H,23,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.398 g/mol  logS: -4.11958  SlogP: 3.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349205  Sterimol/B1: 2.56927  Sterimol/B2: 5.15059  Sterimol/B3: 7.16482
  Sterimol/B4: 7.22666  Sterimol/L: 11.9934 
 
 Surface and Volume Properties
  Accessible surface: 555.469  Positive charged surface: 375.137  Negative charged surface: 180.332  Volume: 324
  Hydrophobic surface: 499.492  Hydrophilic surface: 55.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03581075
PUBCHEM-ZINC06175003