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IFLAB-ZINC04339672

 MMsINC code: MMs02043922
Type: Neutral
Formula: C24H27NO5
SMILES:   O\1c2c(ccc(O)c2CN2CCC(CC2)C)C(=O)/C/1=C\c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H27NO5/c1-15-8-10-25(11-9-15)14-18-19(26)6-5-17-23(27)22(30-24(17)18)13-16-4-7-20(28-2)21(12-16)29-3/h4-7,12-13,15,26H,8-11,14H2,1-3H3/b22-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.42812  SlogP: 4.5239  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142267  Sterimol/B1: 2.28469  Sterimol/B2: 2.46224  Sterimol/B3: 6.32356
  Sterimol/B4: 10.6901  Sterimol/L: 15.766 
 
 Surface and Volume Properties
  Accessible surface: 678.069  Positive charged surface: 502.351  Negative charged surface: 175.718  Volume: 395.75
  Hydrophobic surface: 544.73  Hydrophilic surface: 133.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02043923
IFLAB-ZINC04339672