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PUBCHEM-ZINC04237648

 MMsINC code: MMs03105501
Type: Neutral
Formula: C22H25NO4
SMILES:   O1C23C(C(C1C=C2)C(O)=O)C(=O)N(C3CC(C)=C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H25NO4/c1-12(2)11-17-22-10-9-16(27-22)18(21(25)26)19(22)20(24)23(17)15-7-5-14(6-8-15)13(3)4/h5-10,13,16-19H,1,11H2,2-4H3,(H,25,26)/t16-,17-,18+,19-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=149.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -4.61112  SlogP: 3.5158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974394  Sterimol/B1: 3.18758  Sterimol/B2: 4.15547  Sterimol/B3: 4.20439
  Sterimol/B4: 7.97284  Sterimol/L: 15.5995 
 
 Surface and Volume Properties
  Accessible surface: 599.802  Positive charged surface: 388.888  Negative charged surface: 210.913  Volume: 358.25
  Hydrophobic surface: 404.598  Hydrophilic surface: 195.204
 
 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


MMs03105502
PUBCHEM-ZINC04237648