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ASINEX-ZINC04426772

 MMsINC code: MMs00335302
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1ccc(NC(=O)C(Cc2cc(cc(c2)C)C)C(C(O)=O)C)cc1
InChI:   InChI=1/C21H25NO4/c1-13-9-14(2)11-16(10-13)12-19(15(3)21(24)25)20(23)22-17-5-7-18(26-4)8-6-17/h5-11,15,19H,12H2,1-4H3,(H,22,23)(H,24,25)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.25057  SlogP: 3.83011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861651  Sterimol/B1: 2.45552  Sterimol/B2: 4.03961  Sterimol/B3: 5.57032
  Sterimol/B4: 6.51333  Sterimol/L: 18.3798 
 
 Surface and Volume Properties
  Accessible surface: 631.741  Positive charged surface: 410.649  Negative charged surface: 221.093  Volume: 352.375
  Hydrophobic surface: 510.57  Hydrophilic surface: 121.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00335303
ASINEX-ZINC04426772