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NCID-ZINC01587762

 MMsINC code: MMs02243471
Type: Neutral
Formula: C7H13NO4
SMILES:   OC(=O)CN(C(C)C)CC(O)=O
InChI:   InChI=1/C7H13NO4/c1-5(2)8(3-6(9)10)4-7(11)12/h5H,3-4H2,1-2H3,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: -0.13453  SlogP: -0.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273681  Sterimol/B1: 2.11061  Sterimol/B2: 2.57433  Sterimol/B3: 4.73517
  Sterimol/B4: 5.08477  Sterimol/L: 11.1914 
 
 Surface and Volume Properties
  Accessible surface: 350.801  Positive charged surface: 227.988  Negative charged surface: 122.813  Volume: 160.875
  Hydrophobic surface: 139.234  Hydrophilic surface: 211.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02243472
NCID-ZINC01587762