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NCID-ZINC01588625

 MMsINC code: MMs02244102
Type: Neutral
Formula: C22H30N2O4
SMILES:   Oc1cc(ccc1O)C(O)CNC(CCCCC(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C22H30N2O4/c1-15-7-10-18(11-8-15)24-22(28)6-4-3-5-16(2)23-14-21(27)17-9-12-19(25)20(26)13-17/h7-13,16,21,23,25-27H,3-6,14H2,1-2H3,(H,24,28)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.48373  SlogP: 3.71232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273894  Sterimol/B1: 3.40817  Sterimol/B2: 3.77988  Sterimol/B3: 5.3292
  Sterimol/B4: 6.30442  Sterimol/L: 22.908 
 
 Surface and Volume Properties
  Accessible surface: 743.367  Positive charged surface: 495.505  Negative charged surface: 247.862  Volume: 390.875
  Hydrophobic surface: 536.771  Hydrophilic surface: 206.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02244103
NCID-ZINC01588625