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NIH-ZINC04101881

 MMsINC code: MMs02531525
Type: Neutral
Formula: C25H29N3O7
SMILES:   OC1CC(N(C1)C(=O)C(NC(=O)CNC(OCc1ccccc1)=O)C)C(OCc1ccccc1)=O
InChI:   InChI=1/C25H29N3O7/c1-17(27-22(30)13-26-25(33)35-16-19-10-6-3-7-11-19)23(31)28-14-20(29)12-21(28)24(32)34-15-18-8-4-2-5-9-18/h2-11,17,20-21,29H,12-16H2,1H3,(H,26,33)(H,27,30)/t17-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.521 g/mol  logS: -4.49833  SlogP: 1.6555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245208  Sterimol/B1: 2.16331  Sterimol/B2: 5.04029  Sterimol/B3: 5.55481
  Sterimol/B4: 7.18211  Sterimol/L: 26.7064 
 
 Surface and Volume Properties
  Accessible surface: 848.106  Positive charged surface: 535.786  Negative charged surface: 312.32  Volume: 451.75
  Hydrophobic surface: 608.627  Hydrophilic surface: 239.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.