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CHEMBRIDGE-ZINC02891971

 MMsINC code: MMs00736928
Type: Neutral
Formula: C30H30FNO3
SMILES:   Fc1ccc(cc1)C=1C(=O)c2c(OC=1C)c(C(N1CCCCC1)c1ccccc1)c(O)c(c2)
CC
InChI:   InChI=1/C30H30FNO3/c1-3-20-18-24-29(34)25(21-12-14-23(31)15-13-21)19(2)35-30(24)26(28(20)33)27(22-10-6-4-7-11-22)32-16-8-5-9-17-32/h4,6-7,10-15,18,27,33H,3,5,8-9,16-17H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.572 g/mol  logS: -7.56766  SlogP: 6.77077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243415  Sterimol/B1: 2.36375  Sterimol/B2: 5.14909  Sterimol/B3: 6.00636
  Sterimol/B4: 10.4554  Sterimol/L: 17.3481 
 
 Surface and Volume Properties
  Accessible surface: 732.249  Positive charged surface: 453.487  Negative charged surface: 278.762  Volume: 461.25
  Hydrophobic surface: 671.902  Hydrophilic surface: 60.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00736929
CHEMBRIDGE-ZINC02891971