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CHEMBLOCK-ZINC04581019

 MMsINC code: MMs00559405
Type: Neutral
Formula: C21H20N2O5
SMILES:   Oc1ccccc1C1NC(C2C1C(=O)N(C2=O)c1ccccc1)(CC)C(O)=O
InChI:   InChI=1/C21H20N2O5/c1-2-21(20(27)28)16-15(17(22-21)13-10-6-7-11-14(13)24)18(25)23(19(16)26)12-8-4-3-5-9-12/h3-11,15-17,22,24H,2H2,1H3,(H,27,28)/t15-,16-,17-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=103.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -3.37664  SlogP: 2.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222619  Sterimol/B1: 3.5378  Sterimol/B2: 3.76525  Sterimol/B3: 4.61501
  Sterimol/B4: 8.59715  Sterimol/L: 14.5948 
 
 Surface and Volume Properties
  Accessible surface: 570.207  Positive charged surface: 335.969  Negative charged surface: 234.238  Volume: 342.625
  Hydrophobic surface: 400.486  Hydrophilic surface: 169.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00559406
CHEMBLOCK-ZINC04581019