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CHEMBLOCK-ZINC06658100

 MMsINC code: MMs00581557
Type: Neutral
Formula: C16H21NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CC)C(=O)CC1C(O)=O
InChI:   InChI=1/C16H21NO6/c1-5-17-13(18)8-10(16(19)20)14(17)9-6-11(21-2)15(23-4)12(7-9)22-3/h6-7,10,14H,5,8H2,1-4H3,(H,19,20)/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.345 g/mol  logS: -1.68645  SlogP: 1.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31283  Sterimol/B1: 2.54024  Sterimol/B2: 4.92691  Sterimol/B3: 6.0179
  Sterimol/B4: 6.78154  Sterimol/L: 13.1127 
 
 Surface and Volume Properties
  Accessible surface: 518.557  Positive charged surface: 414.17  Negative charged surface: 104.386  Volume: 296.625
  Hydrophobic surface: 391.086  Hydrophilic surface: 127.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs00581558
CHEMBLOCK-ZINC06658100