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ASINEX-ZINC04855388

 MMsINC code: MMs00384127
Type: Tautomer
Formula: C24H25NO5
SMILES:   O1c2cc(ccc2OC1)C1N(CCCCCC)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C24H25NO5/c1-2-3-4-8-13-25-21(17-11-12-18-19(14-17)30-15-29-18)20(23(27)24(25)28)22(26)16-9-6-5-7-10-16/h5-7,9-12,14,20-21H,2-4,8,13,15H2,1H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.79068  SlogP: 4.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125342  Sterimol/B1: 3.75463  Sterimol/B2: 5.80145  Sterimol/B3: 6.17762
  Sterimol/B4: 6.68342  Sterimol/L: 18.2465 
 
 Surface and Volume Properties
  Accessible surface: 655.944  Positive charged surface: 429.146  Negative charged surface: 226.798  Volume: 390
  Hydrophobic surface: 479.724  Hydrophilic surface: 176.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00384126
ASINEX-ZINC04855388