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CHEMSTAR-ZINC00975066

 MMsINC code: MMs01076729
Type: Neutral
Formula: C27H15ClF3NO5
SMILES:   Clc1ccc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccccc3)C2=O)c
c1C(F)(F)F
InChI:   InChI=1/C27H15ClF3NO5/c28-18-11-10-14(12-17(18)27(29,30)31)32-24(35)19-20(25(32)36)26(37-21(19)13-6-2-1-3-7-13)22(33)15-8-4-5-9-16(15)23(26)34/h1-12,19-21H/t19-,20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=116.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.866 g/mol  logS: -7.93331  SlogP: 5.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17675  Sterimol/B1: 2.82781  Sterimol/B2: 3.70422  Sterimol/B3: 5.07838
  Sterimol/B4: 11.6531  Sterimol/L: 16.6344 
 
 Surface and Volume Properties
  Accessible surface: 705.097  Positive charged surface: 284.857  Negative charged surface: 420.24  Volume: 423.375
  Hydrophobic surface: 505.336  Hydrophilic surface: 199.761
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.