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CHEMDIV-ZINC01916160

 MMsINC code: MMs00869490
Type: Neutral
Formula: C25H25ClF3NO4
SMILES:   Clc1c(cc(OC=2C(=O)c3c(OC=2C(F)(F)F)c(CN2CCCCC2C)c(O)cc3)cc1C
)C
InChI:   InChI=1/C25H25ClF3NO4/c1-13-10-16(11-14(2)20(13)26)33-23-21(32)17-7-8-19(31)18(12-30-9-5-4-6-15(30)3)22(17)34-24(23)25(27,28)29/h7-8,10-11,15,31H,4-6,9,12H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=119.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.925 g/mol  logS: -7.32841  SlogP: 7.15114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104318  Sterimol/B1: 2.7763  Sterimol/B2: 3.3136  Sterimol/B3: 5.79344
  Sterimol/B4: 7.22774  Sterimol/L: 18.1378 
 
 Surface and Volume Properties
  Accessible surface: 704.592  Positive charged surface: 397.948  Negative charged surface: 306.644  Volume: 427.75
  Hydrophobic surface: 536.085  Hydrophilic surface: 168.507
 
 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


MMs00869491
CHEMDIV-ZINC01916160