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AURORAFEINCHEMIE-ZINC02155138

 MMsINC code: MMs00451808
Type: Neutral
Formula: C16H24N2O4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C16H24N2O4/c1-11(2)14(15(19)22-4)18-16(20)17-10-9-12-5-7-13(21-3)8-6-12/h5-8,11,14H,9-10H2,1-4H3,(H2,17,18,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.623  SlogP: 1.73447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381956  Sterimol/B1: 2.53469  Sterimol/B2: 2.54569  Sterimol/B3: 4.28421
  Sterimol/B4: 6.45411  Sterimol/L: 20.0641 
 
 Surface and Volume Properties
  Accessible surface: 593.941  Positive charged surface: 440.753  Negative charged surface: 153.188  Volume: 307.75
  Hydrophobic surface: 467.984  Hydrophilic surface: 125.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.