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NCID-ZINC05836422

 MMsINC code: MMs02504698
Type: Neutral
Formula: C27H27NO4
SMILES:   O1C(C#N)C(Oc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1COc1ccc(cc1)C
InChI:   InChI=1/C27H27NO4/c1-18-4-10-21(11-5-18)29-17-25-27(31-23-14-8-20(3)9-15-23)26(24(16-28)32-25)30-22-12-6-19(2)7-13-22/h4-15,24-27H,17H2,1-3H3/t24-,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.516 g/mol  logS: -7.21531  SlogP: 5.17684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820818  Sterimol/B1: 3.07349  Sterimol/B2: 3.15431  Sterimol/B3: 5.22787
  Sterimol/B4: 9.91496  Sterimol/L: 19.9992 
 
 Surface and Volume Properties
  Accessible surface: 758.623  Positive charged surface: 450.943  Negative charged surface: 307.68  Volume: 428
  Hydrophobic surface: 672.775  Hydrophilic surface: 85.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.