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IBS-ZINC03136023

 MMsINC code: MMs01870555
Type: Neutral
Formula: C23H24N2O5
SMILES:   O(C)c1cc(ccc1OC)C1N(C(=O)C)C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C23H24N2O5/c1-13(26)25-18(23(27)30-4)12-16-15-7-5-6-8-17(15)24-21(16)22(25)14-9-10-19(28-2)20(11-14)29-3/h5-11,18,22,24H,12H2,1-4H3/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.3359  SlogP: 3.31617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376822  Sterimol/B1: 2.32102  Sterimol/B2: 5.32982  Sterimol/B3: 7.78408
  Sterimol/B4: 8.28999  Sterimol/L: 14.7304 
 
 Surface and Volume Properties
  Accessible surface: 662.906  Positive charged surface: 474.717  Negative charged surface: 182.249  Volume: 382.625
  Hydrophobic surface: 575.127  Hydrophilic surface: 87.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.