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NCID-ZINC05217950

 MMsINC code: MMs02450201
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CCCCC1C)CCCCC
InChI:   InChI=1/C12H23NO/c1-3-4-5-9-12(14)13-10-7-6-8-11(13)2/h11H,3-10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.49327  SlogP: 2.9677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526087  Sterimol/B1: 2.86747  Sterimol/B2: 3.42309  Sterimol/B3: 4.0178
  Sterimol/B4: 4.86621  Sterimol/L: 14.4337 
 
 Surface and Volume Properties
  Accessible surface: 452.355  Positive charged surface: 366.119  Negative charged surface: 86.2364  Volume: 225.625
  Hydrophobic surface: 393.761  Hydrophilic surface: 58.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.