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NCID-ZINC06005642

 MMsINC code: MMs02515896
Type: Neutral
Formula: C20H19NO5
SMILES:   O1c2c(OC1)cc1c(c2)C(N2C(CCC2=O)C1O)c1ccc(OC)cc1
InChI:   InChI=1/C20H19NO5/c1-24-12-4-2-11(3-5-12)19-13-8-16-17(26-10-25-16)9-14(13)20(23)15-6-7-18(22)21(15)19/h2-5,8-9,15,19-20,23H,6-7,10H2,1H3/t15-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -3.35079  SlogP: 2.7423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183293  Sterimol/B1: 2.41772  Sterimol/B2: 5.65681  Sterimol/B3: 5.73096
  Sterimol/B4: 7.35881  Sterimol/L: 13.5639 
 
 Surface and Volume Properties
  Accessible surface: 557.985  Positive charged surface: 407.313  Negative charged surface: 150.673  Volume: 320
  Hydrophobic surface: 435.724  Hydrophilic surface: 122.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.