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NCID-ZINC01584324

 MMsINC code: MMs02240999
Type: Neutral
Formula: C21H21NO6
SMILES:   O1c2c(OC1)cc1c(C=3C(=CC(=O)C(OC)=CC=3)C(NC(=O)C)CC1)c2OC
InChI:   InChI=1/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -4.03273  SlogP: 2.29757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.27013  Sterimol/B1: 2.47263  Sterimol/B2: 2.92859  Sterimol/B3: 6.55176
  Sterimol/B4: 10.1154  Sterimol/L: 14.4129 
 
 Surface and Volume Properties
  Accessible surface: 597.43  Positive charged surface: 434.034  Negative charged surface: 163.396  Volume: 345.375
  Hydrophobic surface: 453.939  Hydrophilic surface: 143.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.