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CHEMBRIDGE-ZINC02068098

 MMsINC code: MMs00701317
Type: Neutral
Formula: C31H27NO5
SMILES:   O=C1N(C(C(C)C)C(OCC(=O)c2ccccc2)=O)C(=O)C2C1C1c3c(C2c2c1cccc
2)cccc3
InChI:   InChI=1/C31H27NO5/c1-17(2)28(31(36)37-16-23(33)18-10-4-3-5-11-18)32-29(34)26-24-19-12-6-7-13-20(19)25(27(26)30(32)35)22-15-9-8-14-21(22)24/h3-15,17,24-28H,16H2,1-2H3/t24-,25+,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.559 g/mol  logS: -6.59706  SlogP: 4.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764472  Sterimol/B1: 2.32702  Sterimol/B2: 4.02832  Sterimol/B3: 4.85688
  Sterimol/B4: 9.71529  Sterimol/L: 20.3221 
 
 Surface and Volume Properties
  Accessible surface: 740.665  Positive charged surface: 440.09  Negative charged surface: 300.575  Volume: 467.125
  Hydrophobic surface: 626.074  Hydrophilic surface: 114.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.