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CHEMBLOCK-ZINC01429473

 MMsINC code: MMs00522898
Type: Neutral
Formula: C18H19NO4
SMILES:   Oc1c(cccc1NC(=O)c1ccc(cc1)C(C)(C)C)C(O)=O
InChI:   InChI=1/C18H19NO4/c1-18(2,3)12-9-7-11(8-10-12)16(21)19-14-6-4-5-13(15(14)20)17(22)23/h4-10,20H,1-3H3,(H,19,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -4.9819  SlogP: 3.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319269  Sterimol/B1: 2.10536  Sterimol/B2: 4.16044  Sterimol/B3: 4.64334
  Sterimol/B4: 4.8029  Sterimol/L: 17.6199 
 
 Surface and Volume Properties
  Accessible surface: 557.159  Positive charged surface: 337.132  Negative charged surface: 220.027  Volume: 301.625
  Hydrophobic surface: 344.499  Hydrophilic surface: 212.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00522899
CHEMBLOCK-ZINC01429473