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NCID-ZINC01717256

 MMsINC code: MMs02342743
Type: Neutral
Formula: C11H25NO
SMILES:   OC(CNC(CCCCC)C)(C)C
InChI:   InChI=1/C11H25NO/c1-5-6-7-8-10(2)12-9-11(3,4)13/h10,12-13H,5-9H2,1-4H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.327 g/mol  logS: -2.21121  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858919  Sterimol/B1: 2.78639  Sterimol/B2: 3.33625  Sterimol/B3: 3.43048
  Sterimol/B4: 6.33492  Sterimol/L: 13.7234 
 
 Surface and Volume Properties
  Accessible surface: 463.846  Positive charged surface: 356.059  Negative charged surface: 107.787  Volume: 225
  Hydrophobic surface: 346.413  Hydrophilic surface: 117.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02342744
NCID-ZINC01717256