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PUBCHEM-ZINC06468246

 MMsINC code: MMs03749890
Type: Neutral
Formula: C13H27NO2
SMILES:   O(C(C)C)CC(O)CN1C(CCCC1C)C
InChI:   InChI=1/C13H27NO2/c1-10(2)16-9-13(15)8-14-11(3)6-5-7-12(14)4/h10-13,15H,5-9H2,1-4H3/t11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.364 g/mol  logS: -1.49152  SlogP: 2.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783955  Sterimol/B1: 2.05467  Sterimol/B2: 2.87735  Sterimol/B3: 3.99326
  Sterimol/B4: 6.71918  Sterimol/L: 14.5576 
 
 Surface and Volume Properties
  Accessible surface: 493.062  Positive charged surface: 371.52  Negative charged surface: 121.543  Volume: 255.625
  Hydrophobic surface: 373.851  Hydrophilic surface: 119.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03749891
PUBCHEM-ZINC06468246