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PUBCHEM-ZINC02539232

 MMsINC code: MMs02896381
Type: Ionized
Formula: C23H26NO5-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(O)CC(=O)[O-])CC(C)C
InChI:   InChI=1/C23H27NO5/c1-14(2)11-20(21(25)12-22(26)27)24-23(28)29-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-21,25H,11-13H2,1-2H3,(H,24,28)(H,26,27)/p-1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.463 g/mol  logS: -5.58773  SlogP: 2.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440164  Sterimol/B1: 1.969  Sterimol/B2: 4.35554  Sterimol/B3: 5.05444
  Sterimol/B4: 7.9132  Sterimol/L: 17.6702 
 
 Surface and Volume Properties
  Accessible surface: 681.352  Positive charged surface: 390.598  Negative charged surface: 280.423  Volume: 388.375
  Hydrophobic surface: 490.516  Hydrophilic surface: 190.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02896380
PUBCHEM-ZINC02539232