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NCID-ZINC05596611

 MMsINC code: MMs02478590
Type: Tautomer
Formula: C30H24N2O4
SMILES:   OC1(c2c(CC1C(O)c1ccncc1)cccc2)C\1c2c(cccc2)C(=O)/C/1=C(\O)/c
1ccncc1
InChI:   InChI=1/C30H24N2O4/c33-27(18-9-13-31-14-10-18)24-17-20-5-1-4-8-23(20)30(24,36)26-21-6-2-3-7-22(21)29(35)25(26)28(34)19-11-15-32-16-12-19/h1-16,24,26-27,33-34,36H,17H2/b28-25+/t24-,26-,27-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=447.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.532 g/mol  logS: -4.58025  SlogP: 4.92647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.546056  Sterimol/B1: 2.54125  Sterimol/B2: 5.13523  Sterimol/B3: 6.31218
  Sterimol/B4: 8.61713  Sterimol/L: 13.3728 
 
 Surface and Volume Properties
  Accessible surface: 623.689  Positive charged surface: 428.18  Negative charged surface: 195.509  Volume: 432.25
  Hydrophobic surface: 531.464  Hydrophilic surface: 92.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02478588
NCID-ZINC05596611