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PUBCHEM-ZINC02598922

 MMsINC code: MMs02905670
Type: Neutral
Formula: C23H27NO5
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)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -5.32728  SlogP: 3.7754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132422  Sterimol/B1: 2.6934  Sterimol/B2: 4.52452  Sterimol/B3: 6.89264
  Sterimol/B4: 7.20451  Sterimol/L: 18.8548 
 
 Surface and Volume Properties
  Accessible surface: 687.286  Positive charged surface: 424.2  Negative charged surface: 254.353  Volume: 386
  Hydrophobic surface: 488.549  Hydrophilic surface: 198.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02905671
PUBCHEM-ZINC02598922