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ENAMINE-ZINC04846374

 MMsINC code: MMs01557215
Type: Neutral
Formula: C19H21NO5
SMILES:   O(C(=O)c1cc(ccc1)C)CC(=O)c1[nH]c(C)c(C(OCC)=O)c1C
InChI:   InChI=1/C19H21NO5/c1-5-24-19(23)16-12(3)17(20-13(16)4)15(21)10-25-18(22)14-8-6-7-11(2)9-14/h6-9,20H,5,10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -4.11872  SlogP: 3.15636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211093  Sterimol/B1: 2.12166  Sterimol/B2: 3.68373  Sterimol/B3: 5.06022
  Sterimol/B4: 6.02329  Sterimol/L: 21.1203 
 
 Surface and Volume Properties
  Accessible surface: 651.217  Positive charged surface: 395.233  Negative charged surface: 255.985  Volume: 334.125
  Hydrophobic surface: 502.222  Hydrophilic surface: 148.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.