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ACROSORGANICS-ZINC01683599

 MMsINC code: MMs00010842
Type: Neutral
Formula: C12H27N
SMILES:   N(CCCCCC)CCCCCC
InChI:   InChI=1/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.54737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.355 g/mol  logS: -3.50676  SlogP: 3.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200283  Sterimol/B1: 2.16831  Sterimol/B2: 2.41256  Sterimol/B3: 2.4738
  Sterimol/B4: 3.13425  Sterimol/L: 19.6555 
 
 Surface and Volume Properties
  Accessible surface: 515.058  Positive charged surface: 425.678  Negative charged surface: 89.3803  Volume: 240
  Hydrophobic surface: 448.789  Hydrophilic surface: 66.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00010843
ACROSORGANICS-ZINC01683599