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IBS-ZINC06624324

 MMsINC code: MMs01958368
Type: Ionized
Formula: C21H23N2O5-
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)/p-1/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.424 g/mol  logS: -3.90227  SlogP: 1.59477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125929  Sterimol/B1: 3.72589  Sterimol/B2: 4.72965  Sterimol/B3: 5.14652
  Sterimol/B4: 6.71036  Sterimol/L: 16.5135 
 
 Surface and Volume Properties
  Accessible surface: 645.665  Positive charged surface: 432.645  Negative charged surface: 213.02  Volume: 367
  Hydrophobic surface: 502.467  Hydrophilic surface: 143.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01958367
IBS-ZINC06624324