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APOLLO-ZINC04277180

 MMsINC code: MMs00057600
Type: Neutral
Formula: C25H28ClNO8
SMILES:   ClCC(OC(=O)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(O)=O)CNC(C)(C
)C
InChI:   InChI=1/C25H28ClNO8/c1-25(2,3)27-15-18(14-26)33-24(32)20(35-23(31)17-12-8-5-9-13-17)19(21(28)29)34-22(30)16-10-6-4-7-11-16/h4-13,18-20,27H,14-15H2,1-3H3,(H,28,29)/t18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.951 g/mol  logS: -5.86054  SlogP: 3.0609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781082  Sterimol/B1: 3.19077  Sterimol/B2: 3.49249  Sterimol/B3: 5.20965
  Sterimol/B4: 8.52744  Sterimol/L: 18.3164 
 
 Surface and Volume Properties
  Accessible surface: 742.066  Positive charged surface: 420.261  Negative charged surface: 321.805  Volume: 462.875
  Hydrophobic surface: 520.509  Hydrophilic surface: 221.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.