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NIH-ZINC04035648

 MMsINC code: MMs02527880
Type: Neutral
Formula: C25H42N2O7
SMILES:   O(C)c1cc(ccc1OC)C(O)C(CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C
InChI:   InChI=1/C25H42N2O7/c1-17(2)33-13-7-11-26-23(28)16-20(25(30)27-12-8-14-34-18(3)4)24(29)19-9-10-21(31-5)22(15-19)32-6/h9-10,15,17-18,20,24,29H,7-8,11-14,16H2,1-6H3,(H,26,28)(H,27,30)/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.618 g/mol  logS: -3.23786  SlogP: 2.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527283  Sterimol/B1: 2.24756  Sterimol/B2: 4.13728  Sterimol/B3: 4.99011
  Sterimol/B4: 15.2361  Sterimol/L: 22.5071 
 
 Surface and Volume Properties
  Accessible surface: 923.702  Positive charged surface: 714.887  Negative charged surface: 208.815  Volume: 489.25
  Hydrophobic surface: 709.428  Hydrophilic surface: 214.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.