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PUBCHEM-ZINC02000492

 MMsINC code: MMs02842804
Type: Neutral
Formula: C10H23NO
SMILES:   OC(CCC(C(NC)C)C)(C)C
InChI:   InChI=1/C10H23NO/c1-8(9(2)11-5)6-7-10(3,4)12/h8-9,11-12H,6-7H2,1-5H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.3 g/mol  logS: -0.94365  SlogP: 1.7815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115511  Sterimol/B1: 1.97489  Sterimol/B2: 2.98486  Sterimol/B3: 3.66158
  Sterimol/B4: 5.63055  Sterimol/L: 13.3369 
 
 Surface and Volume Properties
  Accessible surface: 417.611  Positive charged surface: 317.637  Negative charged surface: 99.9741  Volume: 205.25
  Hydrophobic surface: 290.284  Hydrophilic surface: 127.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02842805
PUBCHEM-ZINC02000492