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PUBCHEM-ZINC05523613

 MMsINC code: MMs03296813
Type: Neutral
Formula: C12H27NO
SMILES:   OCC(NC(CCCC)CCCC)C
InChI:   InChI=1/C12H27NO/c1-4-6-8-12(9-7-5-2)13-11(3)10-14/h11-14H,4-10H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5189 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: 0.0877181  Sterimol/B1: 2.98566  Sterimol/B2: 3.33134  Sterimol/B3: 3.37512
  Sterimol/B4: 6.16516  Sterimol/L: 14.7315 
 
 Surface and Volume Properties
  Accessible surface: 480.027  Positive charged surface: 386.534  Negative charged surface: 93.4933  Volume: 242.875
  Hydrophobic surface: 363.921  Hydrophilic surface: 116.106
 
 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


MMs03296814
PUBCHEM-ZINC05523613