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PUBCHEM-ZINC05133737

 MMsINC code: MMs03208653
Type: Neutral
Formula: C12H21NO2
SMILES:   O=C1CCCCCCCCCCC1N=O
InChI:   InChI=1/C12H21NO2/c14-12-10-8-6-4-2-1-3-5-7-9-11(12)13-15/h11H,1-10H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -4.0767  SlogP: 3.6051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255278  Sterimol/B1: 2.7084  Sterimol/B2: 3.17387  Sterimol/B3: 4.49697
  Sterimol/B4: 7.4239  Sterimol/L: 10.057 
 
 Surface and Volume Properties
  Accessible surface: 407.258  Positive charged surface: 267.361  Negative charged surface: 139.897  Volume: 220.5
  Hydrophobic surface: 372.349  Hydrophilic surface: 34.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.