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ACROSORGANICS-ZINC04521634

 MMsINC code: MMs00018330
Type: Neutral
Formula: C12H23NO
SMILES:   O=C1NCCCCCCCCCCC1
InChI:   InChI=1/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -3.4905  SlogP: 3.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186845  Sterimol/B1: 2.4803  Sterimol/B2: 2.74823  Sterimol/B3: 3.6912
  Sterimol/B4: 7.64508  Sterimol/L: 10.538 
 
 Surface and Volume Properties
  Accessible surface: 398.427  Positive charged surface: 312.194  Negative charged surface: 86.2331  Volume: 223
  Hydrophobic surface: 357.482  Hydrophilic surface: 40.945
 
 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: no related molecules available.