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NCID-ZINC04972965

 MMsINC code: MMs02421798
Type: Tautomer
Formula: C23H29NO8
SMILES:   OC=1C(C(OCCCC)=O)C(C(C(OCCCC)=O)C(=O)C=1C(=O)N)c1ccc(O)cc1
InChI:   InChI=1/C23H29NO8/c1-3-5-11-31-22(29)16-15(13-7-9-14(25)10-8-13)17(23(30)32-12-6-4-2)20(27)18(19(16)26)21(24)28/h7-10,15-17,25-26H,3-6,11-12H2,1-2H3,(H2,24,28)/t15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.484 g/mol  logS: -4.29846  SlogP: 2.2749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11051  Sterimol/B1: 2.32782  Sterimol/B2: 3.95453  Sterimol/B3: 4.73615
  Sterimol/B4: 10.5069  Sterimol/L: 17.1246 
 
 Surface and Volume Properties
  Accessible surface: 708.008  Positive charged surface: 472.075  Negative charged surface: 235.933  Volume: 412.375
  Hydrophobic surface: 433.516  Hydrophilic surface: 274.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02421795
NCID-ZINC04972965