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IBS-ZINC06624323

 MMsINC code: MMs01958365
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)NC(C(O)=O)C)C2c1ccccc1
InChI:   InChI=1/C21H24N2O5/c1-13(20(24)25)22-21(26)23-10-9-15-11-17(27-2)18(28-3)12-16(15)19(23)14-7-5-4-6-8-14/h4-8,11-13,19H,9-10H2,1-3H3,(H,22,26)(H,24,25)/t13-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.64182  SlogP: 2.92947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301719  Sterimol/B1: 3.94282  Sterimol/B2: 4.37772  Sterimol/B3: 5.95467
  Sterimol/B4: 7.54088  Sterimol/L: 15.8668 
 
 Surface and Volume Properties
  Accessible surface: 646.772  Positive charged surface: 452.537  Negative charged surface: 194.236  Volume: 361.875
  Hydrophobic surface: 490.417  Hydrophilic surface: 156.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01958366
IBS-ZINC06624323