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CHEMBRIDGE-ZINC01142755

 MMsINC code: MMs00670449
Type: Neutral
Formula: C26H27NO3
SMILES:   O(C)c1cc(ccc1OC)C(=O)N1c2c(cc(cc2)C)C(CC1C)c1ccccc1
InChI:   InChI=1/C26H27NO3/c1-17-10-12-23-22(14-17)21(19-8-6-5-7-9-19)15-18(2)27(23)26(28)20-11-13-24(29-3)25(16-20)30-4/h5-14,16,18,21H,15H2,1-4H3/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -6.17887  SlogP: 5.58312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16676  Sterimol/B1: 2.692  Sterimol/B2: 3.11547  Sterimol/B3: 6.45121
  Sterimol/B4: 8.11434  Sterimol/L: 16.949 
 
 Surface and Volume Properties
  Accessible surface: 682.025  Positive charged surface: 464.638  Negative charged surface: 217.387  Volume: 402.375
  Hydrophobic surface: 625.77  Hydrophilic surface: 56.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.