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CHEMBRIDGE-ZINC02773673

 MMsINC code: MMs00716221
Type: Neutral
Formula: C27H26N2O4
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)N(CCc2ccccc2)C(=C1C(=O)C)c1ccccc1
InChI:   InChI=1/C27H26N2O4/c1-18(30)24-25(21-13-14-22(31)23(17-21)33-2)28-27(32)29(16-15-19-9-5-3-6-10-19)26(24)20-11-7-4-8-12-20/h3-14,17,25,31H,15-16H2,1-2H3,(H,28,32)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.515 g/mol  logS: -5.62045  SlogP: 4.80557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112216  Sterimol/B1: 2.71738  Sterimol/B2: 3.05591  Sterimol/B3: 5.58294
  Sterimol/B4: 8.10362  Sterimol/L: 18.9599 
 
 Surface and Volume Properties
  Accessible surface: 696.738  Positive charged surface: 445.869  Negative charged surface: 250.869  Volume: 430.75
  Hydrophobic surface: 564.374  Hydrophilic surface: 132.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.