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PUBCHEM-ZINC06071103

 MMsINC code: MMs03523935
Type: Neutral
Formula: C13H21NO
SMILES:   OC(C(NC(C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C13H21NO/c1-9(2)14-11(4)13(15)12-7-5-10(3)6-8-12/h5-9,11,13-15H,1-4H3/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.37839  SlogP: 2.51042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187685  Sterimol/B1: 3.43882  Sterimol/B2: 3.49301  Sterimol/B3: 3.75445
  Sterimol/B4: 5.22151  Sterimol/L: 11.9794 
 
 Surface and Volume Properties
  Accessible surface: 443.306  Positive charged surface: 291.51  Negative charged surface: 151.796  Volume: 234.75
  Hydrophobic surface: 347.298  Hydrophilic surface: 96.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03523936
PUBCHEM-ZINC06071103