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ASINEX-ZINC00798256

 MMsINC code: MMs00168850
Type: Neutral
Formula: C21H23NO5
SMILES:   O(C)c1cc(ccc1OC)CCn1c2c(cc(OC)cc2)c(C(O)=O)c1C
InChI:   InChI=1/C21H23NO5/c1-13-20(21(23)24)16-12-15(25-2)6-7-17(16)22(13)10-9-14-5-8-18(26-3)19(11-14)27-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -3.83209  SlogP: 4.18279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246889  Sterimol/B1: 2.2741  Sterimol/B2: 2.33292  Sterimol/B3: 3.44231
  Sterimol/B4: 9.59943  Sterimol/L: 17.8379 
 
 Surface and Volume Properties
  Accessible surface: 650.854  Positive charged surface: 449.733  Negative charged surface: 195.586  Volume: 358.375
  Hydrophobic surface: 529.457  Hydrophilic surface: 121.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00168851
ASINEX-ZINC00798256