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AURORAFEINCHEMIE-ZINC02295758

 MMsINC code: MMs00452471
Type: Neutral
Formula: C15H19NO4
SMILES:   O=C1N(CCCCCC(O)=O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H19NO4/c17-11(18)4-2-1-3-7-16-14(19)12-9-5-6-10(8-9)13(12)15(16)20/h5-6,9-10,12-13H,1-4,7-8H2,(H,17,18)/t9-,10+,12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -1.02098  SlogP: 1.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806742  Sterimol/B1: 2.60812  Sterimol/B2: 3.98707  Sterimol/B3: 4.03863
  Sterimol/B4: 5.12394  Sterimol/L: 15.8587 
 
 Surface and Volume Properties
  Accessible surface: 505.865  Positive charged surface: 352.432  Negative charged surface: 153.434  Volume: 262
  Hydrophobic surface: 317.504  Hydrophilic surface: 188.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00452472
AURORAFEINCHEMIE-ZINC02295758