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CHEMBLOCK-ZINC04558122

 MMsINC code: MMs00556820
Type: Neutral
Formula: C9H19NO
SMILES:   OC1CC(N(CC1C)C)(C)C
InChI:   InChI=1/C9H19NO/c1-7-6-10(4)9(2,3)5-8(7)11/h7-8,11H,5-6H2,1-4H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.69446  SlogP: 1.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269102  Sterimol/B1: 3.32362  Sterimol/B2: 3.37704  Sterimol/B3: 3.8608
  Sterimol/B4: 4.48226  Sterimol/L: 9.96019 
 
 Surface and Volume Properties
  Accessible surface: 348.756  Positive charged surface: 284.496  Negative charged surface: 64.26  Volume: 176
  Hydrophobic surface: 267.561  Hydrophilic surface: 81.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00556821
CHEMBLOCK-ZINC04558122