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NCID-ZINC01747452

 MMsINC code: MMs02361203
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)CC1CC(N)C1(C)C
InChI:   InChI=1/C8H15NO2/c1-8(2)5(3-6(8)9)4-7(10)11/h5-6H,3-4,9H2,1-2H3,(H,10,11)/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.19191  SlogP: 0.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266812  Sterimol/B1: 2.1738  Sterimol/B2: 2.45032  Sterimol/B3: 4.347
  Sterimol/B4: 5.43316  Sterimol/L: 10.3364 
 
 Surface and Volume Properties
  Accessible surface: 347.208  Positive charged surface: 195.149  Negative charged surface: 90.078  Volume: 163.75
  Hydrophobic surface: 165.864  Hydrophilic surface: 181.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.