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NCID-ZINC01722220

 MMsINC code: MMs02346742
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)C1N(CC1)C(C)C
InChI:   InChI=1/C7H13NO2/c1-5(2)8-4-3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.4893  SlogP: 0.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148029  Sterimol/B1: 1.969  Sterimol/B2: 2.75135  Sterimol/B3: 3.19962
  Sterimol/B4: 5.69377  Sterimol/L: 10.0377 
 
 Surface and Volume Properties
  Accessible surface: 333.879  Positive charged surface: 152.831  Negative charged surface: 84.9982  Volume: 148
  Hydrophobic surface: 197.2  Hydrophilic surface: 136.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.