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PUBCHEM-ZINC02171090

 MMsINC code: MMs02880120
Type: Neutral
Formula: C10H23NO
SMILES:   OC(CC)CN(CCC)CCC
InChI:   InChI=1/C10H23NO/c1-4-7-11(8-5-2)9-10(12)6-3/h10,12H,4-9H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.3 g/mol  logS: -0.87283  SlogP: 1.8793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109811  Sterimol/B1: 2.44546  Sterimol/B2: 3.12607  Sterimol/B3: 3.29496
  Sterimol/B4: 8.36871  Sterimol/L: 12.1752 
 
 Surface and Volume Properties
  Accessible surface: 442  Positive charged surface: 340.554  Negative charged surface: 101.446  Volume: 209.375
  Hydrophobic surface: 337.48  Hydrophilic surface: 104.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02880121
PUBCHEM-ZINC02171090