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CHEMDIV-ZINC02013745

 MMsINC code: MMs00869664
Type: Neutral
Formula: C12H19NO
SMILES:   O(CCCC)c1ccc(cc1)C(N)C
InChI:   InChI=1/C12H19NO/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8,10H,3-4,9,13H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.47159  SlogP: 2.9807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372275  Sterimol/B1: 2.99975  Sterimol/B2: 3.14165  Sterimol/B3: 3.27007
  Sterimol/B4: 4.65338  Sterimol/L: 15.4591 
 
 Surface and Volume Properties
  Accessible surface: 451.885  Positive charged surface: 319.096  Negative charged surface: 132.789  Volume: 218
  Hydrophobic surface: 349.47  Hydrophilic surface: 102.415
 
 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


MMs00869665
CHEMDIV-ZINC02013745