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APOLLO-ZINC00413889

 MMsINC code: MMs00048858
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1N(CC1)C(C)(C)C
InChI:   InChI=1/C8H15NO2/c1-8(2,3)9-5-4-6(9)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.81651  SlogP: 0.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274756  Sterimol/B1: 1.969  Sterimol/B2: 3.75486  Sterimol/B3: 3.87902
  Sterimol/B4: 4.70771  Sterimol/L: 10.0848 
 
 Surface and Volume Properties
  Accessible surface: 344.694  Positive charged surface: 166.722  Negative charged surface: 95.3918  Volume: 163
  Hydrophobic surface: 199.121  Hydrophilic surface: 145.573
 
 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.