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CHEMSTAR-ZINC04063421

 MMsINC code: MMs01092425
Type: Tautomer
Formula: C22H25NO4
SMILES:   O(C(=O)C1C(C2C(N=C1C)=CCCC2=O)c1ccc(O)cc1)C1CCCC1
InChI:   InChI=1/C22H25NO4/c1-13-19(22(26)27-16-5-2-3-6-16)20(14-9-11-15(24)12-10-14)21-17(23-13)7-4-8-18(21)25/h7,9-12,16,19-21,24H,2-6,8H2,1H3/t19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -3.20729  SlogP: 3.9153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154619  Sterimol/B1: 2.34681  Sterimol/B2: 4.28495  Sterimol/B3: 6.41394
  Sterimol/B4: 6.77643  Sterimol/L: 15.846 
 
 Surface and Volume Properties
  Accessible surface: 614.654  Positive charged surface: 420.202  Negative charged surface: 194.453  Volume: 352.875
  Hydrophobic surface: 492.635  Hydrophilic surface: 122.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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MMs01092422
CHEMSTAR-ZINC04063421