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NCID-ZINC01733504

 MMsINC code: MMs02355947
Type: Neutral
Formula: C13H23NO
SMILES:   O=C(N1CCCCC1)C1CCCCC1C
InChI:   InChI=1/C13H23NO/c1-11-7-3-4-8-12(11)13(15)14-9-5-2-6-10-14/h11-12H,2-10H2,1H3/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.333 g/mol  logS: -2.78101  SlogP: 2.8252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158399  Sterimol/B1: 2.3284  Sterimol/B2: 3.10725  Sterimol/B3: 4.2246
  Sterimol/B4: 6.29342  Sterimol/L: 12.3825 
 
 Surface and Volume Properties
  Accessible surface: 427.207  Positive charged surface: 339.288  Negative charged surface: 87.9186  Volume: 232
  Hydrophobic surface: 387.892  Hydrophilic surface: 39.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.