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NCID-ZINC01640955

 MMsINC code: MMs02283011
Type: Neutral
Formula: C11H17NO5
SMILES:   O(C(=O)C(NC(=O)\C=C\C(O)=O)C(C)C)CC
InChI:   InChI=1/C11H17NO5/c1-4-17-11(16)10(7(2)3)12-8(13)5-6-9(14)15/h5-7,10H,4H2,1-3H3,(H,12,13)(H,14,15)/b6-5+/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.259 g/mol  logS: -1.7309  SlogP: 0.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412345  Sterimol/B1: 2.55692  Sterimol/B2: 2.9584  Sterimol/B3: 3.50108
  Sterimol/B4: 5.76037  Sterimol/L: 16.4498 
 
 Surface and Volume Properties
  Accessible surface: 481.781  Positive charged surface: 305.209  Negative charged surface: 176.571  Volume: 230.375
  Hydrophobic surface: 255.553  Hydrophilic surface: 226.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02283012
NCID-ZINC01640955


MMs02283013
NCID-ZINC01640955