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PUBCHEM-ZINC03734613

 MMsINC code: MMs03063031
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1cccc(OC)c1C1NCCCC1
InChI:   InChI=1/C13H19NO2/c1-15-11-7-5-8-12(16-2)13(11)10-6-3-4-9-14-10/h5,7-8,10,14H,3-4,6,9H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.98029  SlogP: 2.6139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126919  Sterimol/B1: 2.5568  Sterimol/B2: 3.41276  Sterimol/B3: 3.67152
  Sterimol/B4: 8.29333  Sterimol/L: 11.5514 
 
 Surface and Volume Properties
  Accessible surface: 447.41  Positive charged surface: 367.76  Negative charged surface: 79.6502  Volume: 227.75
  Hydrophobic surface: 434.09  Hydrophilic surface: 13.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03063032
PUBCHEM-ZINC03734613