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CHEMBLOCK-ZINC01075152

 MMsINC code: MMs00514067
Type: Neutral
Formula: C22H23NO4
SMILES:   o1cc(c2c1ccc(O)c2CN1CCCCC1)C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO4/c1-26-16-7-5-15(6-8-16)22(25)18-14-27-20-10-9-19(24)17(21(18)20)13-23-11-3-2-4-12-23/h5-10,14,24H,2-4,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -5.21705  SlogP: 4.6303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267891  Sterimol/B1: 3.15076  Sterimol/B2: 4.50739  Sterimol/B3: 6.46089
  Sterimol/B4: 7.52151  Sterimol/L: 14.2073 
 
 Surface and Volume Properties
  Accessible surface: 600.734  Positive charged surface: 407.288  Negative charged surface: 193.447  Volume: 352.5
  Hydrophobic surface: 520.629  Hydrophilic surface: 80.105
 
 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


MMs00514068
CHEMBLOCK-ZINC01075152