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IBS-ZINC02119076

 MMsINC code: MMs01789660
Type: Neutral
Formula: C21H23NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)c1cc(ccc1O)C)c2OC
InChI:   InChI=1/C21H23NO5/c1-12-4-5-16(23)14(8-12)17(24)10-15-19-13(6-7-22(15)2)9-18-20(21(19)25-3)27-11-26-18/h4-5,8-9,15,23H,6-7,10-11H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.417 g/mol  logS: -3.53882  SlogP: 3.33539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283397  Sterimol/B1: 4.02658  Sterimol/B2: 5.92207  Sterimol/B3: 5.96922
  Sterimol/B4: 6.87305  Sterimol/L: 13.6763 
 
 Surface and Volume Properties
  Accessible surface: 589.557  Positive charged surface: 445.514  Negative charged surface: 144.043  Volume: 348.625
  Hydrophobic surface: 490.803  Hydrophilic surface: 98.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01789661
IBS-ZINC02119076