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ENAMINE-ZINC03207908

 MMsINC code: MMs01306606
Type: Neutral
Formula: C21H25NO5
SMILES:   O(c1ccc(cc1)C)c1ccc(OCC(=O)NC(CC(C)C)C(O)=O)cc1
InChI:   InChI=1/C21H25NO5/c1-14(2)12-19(21(24)25)22-20(23)13-26-16-8-10-18(11-9-16)27-17-6-4-15(3)5-7-17/h4-11,14,19H,12-13H2,1-3H3,(H,22,23)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -5.41972  SlogP: 3.78162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441267  Sterimol/B1: 3.34405  Sterimol/B2: 3.76641  Sterimol/B3: 5.48644
  Sterimol/B4: 5.84278  Sterimol/L: 20.6929 
 
 Surface and Volume Properties
  Accessible surface: 678.832  Positive charged surface: 418.595  Negative charged surface: 260.237  Volume: 364.875
  Hydrophobic surface: 507.692  Hydrophilic surface: 171.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01306607
ENAMINE-ZINC03207908