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ACROSORGANICS-ZINC01845814

 MMsINC code: MMs00012022
Type: Neutral
Formula: C12H25NO2
SMILES:   OC(=O)CCCCCCCCCCCN
InChI:   InChI=1/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.34251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.337 g/mol  logS: -2.85629  SlogP: 2.9307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185402  Sterimol/B1: 2.44657  Sterimol/B2: 2.51023  Sterimol/B3: 2.86806
  Sterimol/B4: 3.10523  Sterimol/L: 20.358 
 
 Surface and Volume Properties
  Accessible surface: 523.904  Positive charged surface: 421.256  Negative charged surface: 102.647  Volume: 241
  Hydrophobic surface: 357.513  Hydrophilic surface: 166.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.