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IBS-ZINC02402997

 MMsINC code: MMs01852575
Type: Neutral
Formula: C24H25NO6
SMILES:   O1c2c(ccc(O)c2CN2CCCC2)C(=O)C(Oc2ccc(cc2)C(OCC)=O)=C1C
InChI:   InChI=1/C24H25NO6/c1-3-29-24(28)16-6-8-17(9-7-16)31-22-15(2)30-23-18(21(22)27)10-11-20(26)19(23)14-25-12-4-5-13-25/h6-11,26H,3-5,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -5.37751  SlogP: 4.3167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138242  Sterimol/B1: 2.98098  Sterimol/B2: 3.66891  Sterimol/B3: 6.52351
  Sterimol/B4: 8.39334  Sterimol/L: 16.6291 
 
 Surface and Volume Properties
  Accessible surface: 711.01  Positive charged surface: 470.274  Negative charged surface: 240.737  Volume: 401
  Hydrophobic surface: 565.734  Hydrophilic surface: 145.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01852576
IBS-ZINC02402997