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CHEMSTAR-ZINC04545027

 MMsINC code: MMs01116455
Type: Neutral
Formula: C24H25NO4
SMILES:   O(CC(=O)c1cc(C)c(cc1)C)c1cc(N2C(=O)C3C(CCCC3)C2=O)ccc1
InChI:   InChI=1/C24H25NO4/c1-15-10-11-17(12-16(15)2)22(26)14-29-19-7-5-6-18(13-19)25-23(27)20-8-3-4-9-21(20)24(25)28/h5-7,10-13,20-21H,3-4,8-9,14H2,1-2H3/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -6.21038  SlogP: 4.24474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185452  Sterimol/B1: 3.05281  Sterimol/B2: 3.83891  Sterimol/B3: 4.62164
  Sterimol/B4: 5.18587  Sterimol/L: 20.688 
 
 Surface and Volume Properties
  Accessible surface: 673.776  Positive charged surface: 414.734  Negative charged surface: 259.042  Volume: 381.5
  Hydrophobic surface: 576.416  Hydrophilic surface: 97.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.