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NCID-ZINC05844103

 MMsINC code: MMs02506310
Type: Neutral
Formula: C15H22N2O6
SMILES:   O1C(CO)C(OC2OCCCC2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C15H22N2O6/c1-9-7-17(15(20)16-14(9)19)12-6-10(11(8-18)22-12)23-13-4-2-3-5-21-13/h7,10-13,18H,2-6,8H2,1H3,(H,16,19,20)/t10-,11-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.349 g/mol  logS: -1.41561  SlogP: 0.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120127  Sterimol/B1: 3.02434  Sterimol/B2: 4.74999  Sterimol/B3: 5.55402
  Sterimol/B4: 5.7632  Sterimol/L: 15.2087 
 
 Surface and Volume Properties
  Accessible surface: 557.842  Positive charged surface: 406.723  Negative charged surface: 151.118  Volume: 293.625
  Hydrophobic surface: 376.83  Hydrophilic surface: 181.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.