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MAYBRIDGE-ZINC04321929

 MMsINC code: MMs02165350
Type: Neutral
Formula: C12H19NO5
SMILES:   O(C(=O)C1CC(CCC1NC(=O)C)C(OC)=O)C
InChI:   InChI=1/C12H19NO5/c1-7(14)13-10-5-4-8(11(15)17-2)6-9(10)12(16)18-3/h8-10H,4-6H2,1-3H3,(H,13,14)/t8-,9+,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -0.85392  SlogP: 0.2534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103131  Sterimol/B1: 2.86977  Sterimol/B2: 3.18021  Sterimol/B3: 3.68419
  Sterimol/B4: 7.51731  Sterimol/L: 14.3333 
 
 Surface and Volume Properties
  Accessible surface: 488.466  Positive charged surface: 377.404  Negative charged surface: 111.062  Volume: 240.75
  Hydrophobic surface: 393.475  Hydrophilic surface: 94.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.