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CHEMBLOCK-ZINC04127217

 MMsINC code: MMs00543145
Type: Neutral
Formula: C11H21NO
SMILES:   O=C1CCN(C(C)(C)C)C(C)C1C
InChI:   InChI=1/C11H21NO/c1-8-9(2)12(11(3,4)5)7-6-10(8)13/h8-9H,6-7H2,1-5H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.24307  SlogP: 2.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296564  Sterimol/B1: 2.35544  Sterimol/B2: 3.21521  Sterimol/B3: 4.36532
  Sterimol/B4: 5.46995  Sterimol/L: 10.076 
 
 Surface and Volume Properties
  Accessible surface: 375.186  Positive charged surface: 250.249  Negative charged surface: 124.937  Volume: 201
  Hydrophobic surface: 254.789  Hydrophilic surface: 120.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00543146
CHEMBLOCK-ZINC04127217