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CHEMBLOCK-ZINC03623278

 MMsINC code: MMs00538445
Type: Neutral
Formula: C21H25NO7
SMILES:   O(CC(=O)NC(CC(O)=O)c1cc(OC)c(OCC)cc1)c1ccccc1OC
InChI:   InChI=1/C21H25NO7/c1-4-28-18-10-9-14(11-19(18)27-3)15(12-21(24)25)22-20(23)13-29-17-8-6-5-7-16(17)26-2/h5-11,15H,4,12-13H2,1-3H3,(H,22,23)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.431 g/mol  logS: -3.73184  SlogP: 2.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651927  Sterimol/B1: 2.42337  Sterimol/B2: 4.23287  Sterimol/B3: 4.90322
  Sterimol/B4: 8.99601  Sterimol/L: 19.3789 
 
 Surface and Volume Properties
  Accessible surface: 717.205  Positive charged surface: 512.18  Negative charged surface: 205.026  Volume: 378.875
  Hydrophobic surface: 546.083  Hydrophilic surface: 171.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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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Ions/Tautomers related molecules


MMs00538446
CHEMBLOCK-ZINC03623278