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NCID-ZINC01717257

 MMsINC code: MMs02342745
Type: Neutral
Formula: C10H23NO
SMILES:   OC(CNC(CCC)CCC)C
InChI:   InChI=1/C10H23NO/c1-4-6-10(7-5-2)11-8-9(3)12/h9-12H,4-8H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.3 g/mol  logS: -1.57055  SlogP: 1.9256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870597  Sterimol/B1: 2.41239  Sterimol/B2: 3.00542  Sterimol/B3: 3.01661
  Sterimol/B4: 8.81633  Sterimol/L: 12.2087 
 
 Surface and Volume Properties
  Accessible surface: 436.927  Positive charged surface: 334.958  Negative charged surface: 101.97  Volume: 208.75
  Hydrophobic surface: 323.314  Hydrophilic surface: 113.613
 
 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


MMs02342746
NCID-ZINC01717257