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ENAMINE-ZINC07001054

 MMsINC code: MMs01718054
Type: Neutral
Formula: C21H21NO5
SMILES:   o1c2c(nc1/C(=C/c1cccc(OC)c1OC(C)C)/CC(O)=O)cccc2
InChI:   InChI=1/C21H21NO5/c1-13(2)26-20-14(7-6-10-18(20)25-3)11-15(12-19(23)24)21-22-16-8-4-5-9-17(16)27-21/h4-11,13H,12H2,1-3H3,(H,23,24)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.73652  SlogP: 4.6389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426087  Sterimol/B1: 2.29101  Sterimol/B2: 2.52861  Sterimol/B3: 3.87717
  Sterimol/B4: 10.3112  Sterimol/L: 17.5804 
 
 Surface and Volume Properties
  Accessible surface: 626.503  Positive charged surface: 406.689  Negative charged surface: 219.815  Volume: 347.75
  Hydrophobic surface: 472.694  Hydrophilic surface: 153.809
 
 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


MMs01718055
ENAMINE-ZINC07001054