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PUBCHEM-ZINC05962685

 MMsINC code: MMs03462952
Type: Neutral
Formula: C13H21NO
SMILES:   OC(Cc1ccccc1)CNCC(C)C
InChI:   InChI=1/C13H21NO/c1-11(2)9-14-10-13(15)8-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -1.71506  SlogP: 1.83557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577842  Sterimol/B1: 2.39266  Sterimol/B2: 2.41915  Sterimol/B3: 4.10009
  Sterimol/B4: 5.05713  Sterimol/L: 15.7804 
 
 Surface and Volume Properties
  Accessible surface: 483.209  Positive charged surface: 330.165  Negative charged surface: 153.044  Volume: 235
  Hydrophobic surface: 396.394  Hydrophilic surface: 86.815
 
 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


MMs03462953
PUBCHEM-ZINC05962685