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NCID-ZINC05567663

 MMsINC code: MMs02476168
Type: Neutral
Formula: C20H32N2O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C(=O)C(CN(C)C)CN(C)C
InChI:   InChI=1/C20H32N2O7/c1-21(2)9-13(10-22(3)4)16(24)12-5-7-14(8-6-12)28-20-19(27)18(26)17(25)15(11-23)29-20/h5-8,13,15,17-20,23,25-27H,9-11H2,1-4H3/t15-,17+,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.483 g/mol  logS: -0.65448  SlogP: -1.2126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155965  Sterimol/B1: 3.09729  Sterimol/B2: 3.64366  Sterimol/B3: 6.60939
  Sterimol/B4: 7.88871  Sterimol/L: 16.8329 
 
 Surface and Volume Properties
  Accessible surface: 702.889  Positive charged surface: 580.063  Negative charged surface: 122.826  Volume: 395.375
  Hydrophobic surface: 513.223  Hydrophilic surface: 189.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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


MMs02476169
NCID-ZINC05567663