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CHEMSTAR-ZINC04119532

 MMsINC code: MMs01106506
Type: Neutral
Formula: C27H18FNO5
SMILES:   Fc1ccc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)C)C2=O
)cc1
InChI:   InChI=1/C27H18FNO5/c1-14-6-8-15(9-7-14)22-20-21(26(33)29(25(20)32)17-12-10-16(28)11-13-17)27(34-22)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=136.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.441 g/mol  logS: -6.91137  SlogP: 3.92472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138418  Sterimol/B1: 2.40074  Sterimol/B2: 5.39384  Sterimol/B3: 5.69205
  Sterimol/B4: 9.97681  Sterimol/L: 15.5077 
 
 Surface and Volume Properties
  Accessible surface: 667.987  Positive charged surface: 334.659  Negative charged surface: 333.328  Volume: 400.25
  Hydrophobic surface: 563.011  Hydrophilic surface: 104.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.