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PUBCHEM-ZINC04020427

 MMsINC code: MMs03087623
Type: Neutral
Formula: C27H17ClFNO5
SMILES:   Clc1cc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)C)C2=O
)ccc1F
InChI:   InChI=1/C27H17ClFNO5/c1-13-6-8-14(9-7-13)22-20-21(26(34)30(25(20)33)15-10-11-19(29)18(28)12-15)27(35-22)23(31)16-4-2-3-5-17(16)24(27)32/h2-12,20-22H,1H3/t20-,21+,22-/m1/s1

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Potential Energy
Epot(MMFF94)=137.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.886 g/mol  logS: -7.64566  SlogP: 4.57812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140904  Sterimol/B1: 3.0307  Sterimol/B2: 5.71868  Sterimol/B3: 6.37895
  Sterimol/B4: 9.12164  Sterimol/L: 15.2506 
 
 Surface and Volume Properties
  Accessible surface: 692.765  Positive charged surface: 315.846  Negative charged surface: 376.92  Volume: 414.375
  Hydrophobic surface: 588.05  Hydrophilic surface: 104.715
 
 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.