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NCID-ZINC01664651

 MMsINC code: MMs02300856
Type: Neutral
Formula: C18H21FO3
SMILES:   Fc1cc(ccc1O)C(C(CC)c1cc(O)c(O)cc1)CC
InChI:   InChI=1/C18H21FO3/c1-3-13(11-5-7-16(20)15(19)9-11)14(4-2)12-6-8-17(21)18(22)10-12/h5-10,13-14,20-22H,3-4H2,1-2H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.361 g/mol  logS: -5.14619  SlogP: 4.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159255  Sterimol/B1: 2.335  Sterimol/B2: 3.59489  Sterimol/B3: 4.20509
  Sterimol/B4: 8.3557  Sterimol/L: 15.509 
 
 Surface and Volume Properties
  Accessible surface: 539.661  Positive charged surface: 345.323  Negative charged surface: 194.338  Volume: 297.625
  Hydrophobic surface: 351.559  Hydrophilic surface: 188.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.