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VITASM-ZINC04677088

 MMsINC code: MMs03955365
Type: Neutral
Formula: C19H25NO7
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)C1CCCCC1C(O)=O)C(OC)=O
InChI:   InChI=1/C19H25NO7/c1-25-14-9-8-11(10-15(14)26-2)16(19(24)27-3)20-17(21)12-6-4-5-7-13(12)18(22)23/h8-10,12-13,16H,4-7H2,1-3H3,(H,20,21)(H,22,23)/t12-,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.409 g/mol  logS: -3.13156  SlogP: 2.0206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182527  Sterimol/B1: 2.09136  Sterimol/B2: 4.60571  Sterimol/B3: 5.6296
  Sterimol/B4: 8.37548  Sterimol/L: 15.8226 
 
 Surface and Volume Properties
  Accessible surface: 654.577  Positive charged surface: 504.219  Negative charged surface: 150.358  Volume: 350.75
  Hydrophobic surface: 514.875  Hydrophilic surface: 139.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03955366
VITASM-ZINC04677088