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PUBCHEM-ZINC03733176

 MMsINC code: MMs03061968
Type: Neutral
Formula: C13H19NO
SMILES:   O(C)c1cc(ccc1)C1NCCC1CC
InChI:   InChI=1/C13H19NO/c1-3-10-7-8-14-13(10)11-5-4-6-12(9-11)15-2/h4-6,9-10,13-14H,3,7-8H2,1-2H3/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.44513  SlogP: 2.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151779  Sterimol/B1: 2.26396  Sterimol/B2: 3.63668  Sterimol/B3: 4.22055
  Sterimol/B4: 6.92818  Sterimol/L: 12.7418 
 
 Surface and Volume Properties
  Accessible surface: 436.269  Positive charged surface: 344.192  Negative charged surface: 92.0771  Volume: 222.125
  Hydrophobic surface: 377.944  Hydrophilic surface: 58.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03061969
PUBCHEM-ZINC03733176