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SIAL-ZINC04825855

 MMsINC code: MMs03926127
Type: Neutral
Formula: C13H21NO
SMILES:   OC(CC(NCc1ccccc1)(C)C)C
InChI:   InChI=1/C13H21NO/c1-11(15)9-13(2,3)14-10-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.10624  SlogP: 2.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170936  Sterimol/B1: 2.51111  Sterimol/B2: 2.59802  Sterimol/B3: 4.38819
  Sterimol/B4: 6.58818  Sterimol/L: 13.0609 
 
 Surface and Volume Properties
  Accessible surface: 451.427  Positive charged surface: 296.659  Negative charged surface: 154.768  Volume: 232.375
  Hydrophobic surface: 354.425  Hydrophilic surface: 97.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03926128
SIAL-ZINC04825855