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IBS-ZINC02110562

 MMsINC code: MMs01787420
Type: Neutral
Formula: C22H25NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)CCc1ccc(O)cc1)c2OC
InChI:   InChI=1/C22H25NO5/c1-23-10-9-15-11-19-21(28-13-27-19)22(26-2)20(15)18(23)12-17(25)8-5-14-3-6-16(24)7-4-14/h3-4,6-7,11,18,24H,5,8-10,12-13H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -3.00829  SlogP: 3.34594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157454  Sterimol/B1: 2.2802  Sterimol/B2: 4.59566  Sterimol/B3: 4.9878
  Sterimol/B4: 10.6958  Sterimol/L: 15.8764 
 
 Surface and Volume Properties
  Accessible surface: 641.45  Positive charged surface: 484.84  Negative charged surface: 156.61  Volume: 366.375
  Hydrophobic surface: 530.641  Hydrophilic surface: 110.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01787421
IBS-ZINC02110562