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ASINEX-ZINC02483453

 MMsINC code: MMs00272905
Type: Neutral
Formula: C21H23NO4
SMILES:   O1CCN(CC1)CC(OC(=O)C1c2c(Oc3c1cccc3)cccc2)C
InChI:   InChI=1/C21H23NO4/c1-15(14-22-10-12-24-13-11-22)25-21(23)20-16-6-2-4-8-18(16)26-19-9-5-3-7-17(19)20/h2-9,15,20H,10-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.53607  SlogP: 3.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189571  Sterimol/B1: 2.17861  Sterimol/B2: 3.48313  Sterimol/B3: 5.64276
  Sterimol/B4: 9.82721  Sterimol/L: 14.5197 
 
 Surface and Volume Properties
  Accessible surface: 579.19  Positive charged surface: 405.093  Negative charged surface: 174.097  Volume: 344.25
  Hydrophobic surface: 527.542  Hydrophilic surface: 51.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00272906
ASINEX-ZINC02483453