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NANOSIN-ZINC04747333

 MMsINC code: MMs02211220
Type: Neutral
Formula: C18H26N2O8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)CCCCC)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H26N2O8/c1-2-3-4-5-14(22)19-15-17(24)16(23)13(10-21)28-18(15)27-12-8-6-11(7-9-12)20(25)26/h6-9,13,15-18,21,23-24H,2-5,10H2,1H3,(H,19,22)/t13-,15-,16+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.412 g/mol  logS: -3.71744  SlogP: 0.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605686  Sterimol/B1: 3.39541  Sterimol/B2: 3.61333  Sterimol/B3: 5.59501
  Sterimol/B4: 8.35598  Sterimol/L: 17.7611 
 
 Surface and Volume Properties
  Accessible surface: 666.476  Positive charged surface: 439.6  Negative charged surface: 226.876  Volume: 358
  Hydrophobic surface: 405.484  Hydrophilic surface: 260.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.