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CHEMBRIDGE-ZINC00030608

 MMsINC code: MMs00583656
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N(CC)CC)CCC1CCCCC1
InChI:   InChI=1/C13H25NO/c1-3-14(4-2)13(15)11-10-12-8-6-5-7-9-12/h12H,3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.50995  SlogP: 3.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100206  Sterimol/B1: 2.51709  Sterimol/B2: 2.65565  Sterimol/B3: 4.57608
  Sterimol/B4: 5.95918  Sterimol/L: 14.1127 
 
 Surface and Volume Properties
  Accessible surface: 473.75  Positive charged surface: 369.475  Negative charged surface: 104.275  Volume: 244.5
  Hydrophobic surface: 403.551  Hydrophilic surface: 70.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.