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NCID-ZINC01642839

 MMsINC code: MMs02284529
Type: Neutral
Formula: C23H21NO6
SMILES:   O1C(CC(=C)C1=O)c1cc(OC)c(OCCCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C23H21NO6/c1-14-12-19(30-23(14)27)15-8-9-18(20(13-15)28-2)29-11-5-10-24-21(25)16-6-3-4-7-17(16)22(24)26/h3-4,6-9,13,19H,1,5,10-12H2,2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.422 g/mol  logS: -4.94991  SlogP: 3.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411101  Sterimol/B1: 2.39909  Sterimol/B2: 3.79901  Sterimol/B3: 4.3945
  Sterimol/B4: 8.87041  Sterimol/L: 21.0171 
 
 Surface and Volume Properties
  Accessible surface: 704.358  Positive charged surface: 430.857  Negative charged surface: 273.501  Volume: 379.875
  Hydrophobic surface: 510.929  Hydrophilic surface: 193.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.