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NCID-ZINC06002599

 MMsINC code: MMs02514576
Type: Neutral
Formula: C23H33NO8
SMILES:   O(Cc1ccccc1)C(=O)C(OC(=O)C(NC(OC(C)(C)C)=O)CC(OC(C)(C)C)=O)C
InChI:   InChI=1/C23H33NO8/c1-15(19(26)29-14-16-11-9-8-10-12-16)30-20(27)17(13-18(25)31-22(2,3)4)24-21(28)32-23(5,6)7/h8-12,15,17H,13-14H2,1-7H3,(H,24,28)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.516 g/mol  logS: -5.00473  SlogP: 3.553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492058  Sterimol/B1: 1.97785  Sterimol/B2: 3.80441  Sterimol/B3: 3.92228
  Sterimol/B4: 10.5016  Sterimol/L: 21.327 
 
 Surface and Volume Properties
  Accessible surface: 802.307  Positive charged surface: 514.434  Negative charged surface: 287.873  Volume: 438.5
  Hydrophobic surface: 583.918  Hydrophilic surface: 218.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.