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PUBCHEM-ZINC05747463

 MMsINC code: MMs03369336
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NC1CCCCC1C)CC(C)(C)C
InChI:   InChI=1/C13H25NO/c1-10-7-5-6-8-11(10)14-12(15)9-13(2,3)4/h10-11H,5-9H2,1-4H3,(H,14,15)/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -3.19081  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1339  Sterimol/B1: 2.0338  Sterimol/B2: 3.22726  Sterimol/B3: 3.54551
  Sterimol/B4: 6.84184  Sterimol/L: 12.7398 
 
 Surface and Volume Properties
  Accessible surface: 452.797  Positive charged surface: 340.969  Negative charged surface: 111.828  Volume: 242.375
  Hydrophobic surface: 368.452  Hydrophilic surface: 84.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.