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NCID-ZINC01649048

 MMsINC code: MMs02289077
Type: Neutral
Formula: C10H21NO
SMILES:   OCC(CN1CCCCC1)(C)C
InChI:   InChI=1/C10H21NO/c1-10(2,9-12)8-11-6-4-3-5-7-11/h12H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -0.64535  SlogP: 1.4908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225776  Sterimol/B1: 2.25193  Sterimol/B2: 3.40936  Sterimol/B3: 4.15356
  Sterimol/B4: 5.31037  Sterimol/L: 11.1974 
 
 Surface and Volume Properties
  Accessible surface: 385.035  Positive charged surface: 318.542  Negative charged surface: 66.4932  Volume: 193.5
  Hydrophobic surface: 309.767  Hydrophilic surface: 75.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02289078
NCID-ZINC01649048