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PUBCHEM-ZINC05962629

 MMsINC code: MMs03462878
Type: Neutral
Formula: C9H21NO
SMILES:   OCC(CNCCC(C)C)C
InChI:   InChI=1/C9H21NO/c1-8(2)4-5-10-6-9(3)7-11/h8-11H,4-7H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -1.1179  SlogP: 1.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764552  Sterimol/B1: 2.50664  Sterimol/B2: 2.79805  Sterimol/B3: 3.58486
  Sterimol/B4: 3.93416  Sterimol/L: 14.3105 
 
 Surface and Volume Properties
  Accessible surface: 414.827  Positive charged surface: 331.474  Negative charged surface: 83.3539  Volume: 189.125
  Hydrophobic surface: 295.847  Hydrophilic surface: 118.98
 
 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


MMs03462879
PUBCHEM-ZINC05962629