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NCID-ZINC04577471

 MMsINC code: MMs02391508
Type: Ionized
Formula: C23H22NO5-
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)C(O)C(N)C(=O)[O-]
InChI:   InChI=1/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27)/p-1/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.431 g/mol  logS: -4.74011  SlogP: 2.5835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670147  Sterimol/B1: 2.63424  Sterimol/B2: 3.6138  Sterimol/B3: 3.79626
  Sterimol/B4: 10.2125  Sterimol/L: 17.8787 
 
 Surface and Volume Properties
  Accessible surface: 693.932  Positive charged surface: 393.943  Negative charged surface: 299.989  Volume: 379.75
  Hydrophobic surface: 531.611  Hydrophilic surface: 162.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02391507
NCID-ZINC04577471