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PUBCHEM-ZINC04020428

 MMsINC code: MMs03087624
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)=132.043 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: 0.147724  Sterimol/B1: 2.95564  Sterimol/B2: 5.4126  Sterimol/B3: 5.82854
  Sterimol/B4: 9.75754  Sterimol/L: 15.413 
 
 Surface and Volume Properties
  Accessible surface: 703.934  Positive charged surface: 317.523  Negative charged surface: 386.411  Volume: 414
  Hydrophobic surface: 593.75  Hydrophilic surface: 110.184
 
 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.