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IBS-ZINC02108372

 MMsINC code: MMs01786975
Type: Neutral
Formula: C24H29NO4
SMILES:   O(CC)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)C(=O)c1ccccc1
InChI:   InChI=1/C24H29NO4/c1-2-29-21-16-18(11-12-20(21)26)22-19-10-6-7-13-24(19,28)14-15-25(22)23(27)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,19,22,26,28H,2,6-7,10,13-15H2,1H3/t19-,22+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.499 g/mol  logS: -4.70233  SlogP: 4.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215177  Sterimol/B1: 2.24694  Sterimol/B2: 3.21313  Sterimol/B3: 5.70573
  Sterimol/B4: 9.75631  Sterimol/L: 14.5812 
 
 Surface and Volume Properties
  Accessible surface: 628.279  Positive charged surface: 418.443  Negative charged surface: 209.836  Volume: 383.375
  Hydrophobic surface: 504.449  Hydrophilic surface: 123.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.