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PUBCHEM-ZINC03593511

 MMsINC code: MMs03018209
Type: Neutral
Formula: C11H17NO2
SMILES:   O(C)c1cc(cc(OC)c1)CC(N)C
InChI:   InChI=1/C11H17NO2/c1-8(12)4-9-5-10(13-2)7-11(6-9)14-3/h5-8H,4,12H2,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.53924  SlogP: 1.59347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712784  Sterimol/B1: 3.0799  Sterimol/B2: 3.15376  Sterimol/B3: 4.43735
  Sterimol/B4: 5.13616  Sterimol/L: 11.9297 
 
 Surface and Volume Properties
  Accessible surface: 427.276  Positive charged surface: 337.837  Negative charged surface: 89.4392  Volume: 205.375
  Hydrophobic surface: 338.526  Hydrophilic surface: 88.75
 
 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


MMs03018210
PUBCHEM-ZINC03593511