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NCID-ZINC01594189

 MMsINC code: MMs02248570
Type: Neutral
Formula: C19H25NO5
SMILES:   O(C(=O)C(NC=O)(\C=C\c1cc(C)c(C)c(c1)C)C(OCC)=O)CC
InChI:   InChI=1/C19H25NO5/c1-6-24-17(22)19(20-12-21,18(23)25-7-2)9-8-16-10-13(3)15(5)14(4)11-16/h8-12H,6-7H2,1-5H3,(H,20,21)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.411 g/mol  logS: -4.82563  SlogP: 2.23606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139779  Sterimol/B1: 2.31008  Sterimol/B2: 4.36471  Sterimol/B3: 4.94402
  Sterimol/B4: 9.00657  Sterimol/L: 15.8441 
 
 Surface and Volume Properties
  Accessible surface: 651.491  Positive charged surface: 429.178  Negative charged surface: 222.313  Volume: 342
  Hydrophobic surface: 503.92  Hydrophilic surface: 147.571
 
 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.