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CHEMDIV-ZINC03909500

 MMsINC code: MMs00920540
Type: Neutral
Formula: C20H18N2O4
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C20H18N2O4/c1-11-3-8-17(23)16(9-11)21-20(24)18-15-6-4-12-10-13(25-2)5-7-14(12)19(15)26-22-18/h3,5,7-10,23H,4,6H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -5.24402  SlogP: 3.71506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129914  Sterimol/B1: 2.12924  Sterimol/B2: 2.5095  Sterimol/B3: 3.35901
  Sterimol/B4: 7.17697  Sterimol/L: 19.7946 
 
 Surface and Volume Properties
  Accessible surface: 604.992  Positive charged surface: 401.686  Negative charged surface: 203.306  Volume: 324.75
  Hydrophobic surface: 482.817  Hydrophilic surface: 122.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.