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ENAMINE-ZINC03280849

 MMsINC code: MMs01347789
Type: Neutral
Formula: C24H25NO6
SMILES:   O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C
InChI:   InChI=1/C24H25NO6/c1-14(2)22(25-23(27)16-6-8-18(29-4)9-7-16)24(28)30-13-17-12-21(26)31-20-11-15(3)5-10-19(17)20/h5-12,14,22H,13H2,1-4H3,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -6.38428  SlogP: 3.30382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304748  Sterimol/B1: 2.90566  Sterimol/B2: 3.38836  Sterimol/B3: 4.37571
  Sterimol/B4: 7.91843  Sterimol/L: 21.6256 
 
 Surface and Volume Properties
  Accessible surface: 720.138  Positive charged surface: 435.836  Negative charged surface: 284.302  Volume: 400.75
  Hydrophobic surface: 554.791  Hydrophilic surface: 165.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.