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CHEMBLOCK-ZINC00100084

 MMsINC code: MMs00497700
Type: Neutral
Formula: C17H20N2O5
SMILES:   O(C)c1ccc(cc1)C1c2c([nH]nc2O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C17H20N2O5/c1-17(22)8-11-13(15(20)19-18-11)12(14(17)16(21)24-3)9-4-6-10(23-2)7-5-9/h4-7,12,14,22H,8H2,1-3H3,(H2,18,19,20)/t12-,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=101.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.12421  SlogP: 1.35207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237737  Sterimol/B1: 2.87424  Sterimol/B2: 4.27694  Sterimol/B3: 5.86175
  Sterimol/B4: 6.63052  Sterimol/L: 14.0936 
 
 Surface and Volume Properties
  Accessible surface: 526.563  Positive charged surface: 390.979  Negative charged surface: 135.584  Volume: 301.75
  Hydrophobic surface: 336.732  Hydrophilic surface: 189.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs00497701
CHEMBLOCK-ZINC00100084