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IBS-ZINC02124496

 MMsINC code: MMs01791057
Type: Neutral
Formula: C20H21NO6
SMILES:   O1c2c(OC1)cc1c(C3C4N(CCC4=CC(OC(=O)C)C3OC(=O)C)C1)c2
InChI:   InChI=1/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.389 g/mol  logS: -2.79593  SlogP: 2.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332475  Sterimol/B1: 2.11026  Sterimol/B2: 2.39231  Sterimol/B3: 6.29587
  Sterimol/B4: 8.96799  Sterimol/L: 14.0133 
 
 Surface and Volume Properties
  Accessible surface: 569.875  Positive charged surface: 389.629  Negative charged surface: 180.245  Volume: 332.625
  Hydrophobic surface: 428.635  Hydrophilic surface: 141.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01791058
IBS-ZINC02124496