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PUBCHEM-ZINC03705470

 MMsINC code: MMs03051281
Type: Neutral
Formula: C13H21NO
SMILES:   O(CC)c1ccc(cc1C(C)C)C(N)C
InChI:   InChI=1/C13H21NO/c1-5-15-13-7-6-11(10(4)14)8-12(13)9(2)3/h6-10H,5,14H2,1-4H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.94551  SlogP: 3.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136846  Sterimol/B1: 2.47208  Sterimol/B2: 3.41293  Sterimol/B3: 3.82932
  Sterimol/B4: 6.92332  Sterimol/L: 12.883 
 
 Surface and Volume Properties
  Accessible surface: 468.847  Positive charged surface: 342.034  Negative charged surface: 126.814  Volume: 233.125
  Hydrophobic surface: 331.144  Hydrophilic surface: 137.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03051282
PUBCHEM-ZINC03705470