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CHEMBLOCK-ZINC06668045

 MMsINC code: MMs00582198
Type: Neutral
Formula: C20H21NO4
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(Cc1ccccc1)C3CC(C)=C
InChI:   InChI=1/C20H21NO4/c1-12(2)10-15-20-9-8-14(25-20)16(19(23)24)17(20)18(22)21(15)11-13-6-4-3-5-7-13/h3-9,14-17H,1,10-11H2,2H3,(H,23,24)/t14-,15-,16-,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -3.0508  SlogP: 2.6544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209195  Sterimol/B1: 2.53983  Sterimol/B2: 2.55497  Sterimol/B3: 5.75003
  Sterimol/B4: 7.78671  Sterimol/L: 13.3616 
 
 Surface and Volume Properties
  Accessible surface: 513.153  Positive charged surface: 316.963  Negative charged surface: 196.191  Volume: 317.875
  Hydrophobic surface: 354.728  Hydrophilic surface: 158.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00582199
CHEMBLOCK-ZINC06668045