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NCID-ZINC01701114

 MMsINC code: MMs02330689
Type: Neutral
Formula: C7H11NO3
SMILES:   O1C(=O)C(CC1(C)C)C(=O)N
InChI:   InChI=1/C7H11NO3/c1-7(2)3-4(5(8)9)6(10)11-7/h4H,3H2,1-2H3,(H2,8,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -1.03878  SlogP: -0.1866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182431  Sterimol/B1: 2.11665  Sterimol/B2: 2.55617  Sterimol/B3: 3.83428
  Sterimol/B4: 5.36074  Sterimol/L: 9.74814 
 
 Surface and Volume Properties
  Accessible surface: 331.483  Positive charged surface: 205.769  Negative charged surface: 125.714  Volume: 147.125
  Hydrophobic surface: 142.901  Hydrophilic surface: 188.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.