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ASINEX-ZINC00827947

 MMsINC code: MMs00184089
Type: Tautomer
Formula: C21H21NO6
SMILES:   O(C)c1cc(ccc1OC)C\1N(CCO)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C21H21NO6/c1-27-15-9-8-14(12-16(15)28-2)18-17(19(24)13-6-4-3-5-7-13)20(25)21(26)22(18)10-11-23/h3-9,12,18,23-24H,10-11H2,1-2H3/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.76082  SlogP: 2.2133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227806  Sterimol/B1: 2.19018  Sterimol/B2: 3.64628  Sterimol/B3: 7.21199
  Sterimol/B4: 7.61179  Sterimol/L: 15.179 
 
 Surface and Volume Properties
  Accessible surface: 613.929  Positive charged surface: 444.653  Negative charged surface: 169.276  Volume: 355.625
  Hydrophobic surface: 472.442  Hydrophilic surface: 141.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00184085
ASINEX-ZINC00827947