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IBS-ZINC02288995

 MMsINC code: MMs01824533
Type: Neutral
Formula: C24H31NO4
SMILES:   Oc1cc(N(CCCCC)CCCCC)ccc1C(=O)c1ccccc1C(O)=O
InChI:   InChI=1/C24H31NO4/c1-3-5-9-15-25(16-10-6-4-2)18-13-14-21(22(26)17-18)23(27)19-11-7-8-12-20(19)24(28)29/h7-8,11-14,17,26H,3-6,9-10,15-16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.515 g/mol  logS: -6.11139  SlogP: 5.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103578  Sterimol/B1: 2.3441  Sterimol/B2: 4.31844  Sterimol/B3: 4.75577
  Sterimol/B4: 12.7308  Sterimol/L: 17.6799 
 
 Surface and Volume Properties
  Accessible surface: 724.545  Positive charged surface: 499.957  Negative charged surface: 224.588  Volume: 408.125
  Hydrophobic surface: 528.865  Hydrophilic surface: 195.68
 
 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: 0
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Ions/Tautomers related molecules


MMs01824534
IBS-ZINC02288995