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PUBCHEM-ZINC03752648

 MMsINC code: MMs03070368
Type: Neutral
Formula: C24H27NO4
SMILES:   O(C1CCCCC1)c1cc2c([nH]c(-c3ccccc3OCC)c2CC(O)=O)cc1
InChI:   InChI=1/C24H27NO4/c1-2-28-22-11-7-6-10-18(22)24-20(15-23(26)27)19-14-17(12-13-21(19)25-24)29-16-8-4-3-5-9-16/h6-7,10-14,16,25H,2-5,8-9,15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -5.99994  SlogP: 5.57217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159503  Sterimol/B1: 2.36859  Sterimol/B2: 2.38146  Sterimol/B3: 7.92752
  Sterimol/B4: 8.56022  Sterimol/L: 16.9426 
 
 Surface and Volume Properties
  Accessible surface: 681.869  Positive charged surface: 457.36  Negative charged surface: 220.67  Volume: 389.75
  Hydrophobic surface: 550.533  Hydrophilic surface: 131.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070369
PUBCHEM-ZINC03752648