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CHEMBLOCK-ZINC04745754

 MMsINC code: MMs00576472
Type: Neutral
Formula: C21H21NO4
SMILES:   O=C1N(C(CC(O)=O)c2ccc(cc2)C(C)(C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H21NO4/c1-21(2,3)14-10-8-13(9-11-14)17(12-18(23)24)22-19(25)15-6-4-5-7-16(15)20(22)26/h4-11,17H,12H2,1-3H3,(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.59997  SlogP: 3.8916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10283  Sterimol/B1: 2.85697  Sterimol/B2: 4.12805  Sterimol/B3: 5.16045
  Sterimol/B4: 6.97651  Sterimol/L: 15.2533 
 
 Surface and Volume Properties
  Accessible surface: 593.943  Positive charged surface: 336.716  Negative charged surface: 257.227  Volume: 336.5
  Hydrophobic surface: 407.304  Hydrophilic surface: 186.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00576473
CHEMBLOCK-ZINC04745754