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PUBCHEM-ZINC05523603

 MMsINC code: MMs03296809
Type: Neutral
Formula: C12H27NO
SMILES:   OC(CNC(CCCC)CCCC)C
InChI:   InChI=1/C12H27NO/c1-4-6-8-12(9-7-5-2)13-10-11(3)14/h11-14H,4-10H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.354 g/mol  logS: -2.60099  SlogP: 2.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811159  Sterimol/B1: 2.52939  Sterimol/B2: 2.66222  Sterimol/B3: 3.40693
  Sterimol/B4: 10.2108  Sterimol/L: 13.3136 
 
 Surface and Volume Properties
  Accessible surface: 505.144  Positive charged surface: 391.639  Negative charged surface: 113.505  Volume: 244.125
  Hydrophobic surface: 388.186  Hydrophilic surface: 116.958
 
 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


MMs03296810
PUBCHEM-ZINC05523603