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PUBCHEM-ZINC06020964

 MMsINC code: MMs03496151
Type: Neutral
Formula: C11H17NO2
SMILES:   O(C)c1cccc(OC)c1CC(N)C
InChI:   InChI=1/C11H17NO2/c1-8(12)7-9-10(13-2)5-4-6-11(9)14-3/h4-6,8H,7,12H2,1-3H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3052 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: 0.125148  Sterimol/B1: 2.05689  Sterimol/B2: 2.91206  Sterimol/B3: 3.25625
  Sterimol/B4: 8.35552  Sterimol/L: 11.0265 
 
 Surface and Volume Properties
  Accessible surface: 418.85  Positive charged surface: 334.717  Negative charged surface: 84.1328  Volume: 206.25
  Hydrophobic surface: 354.449  Hydrophilic surface: 64.401
 
 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


MMs03496152
PUBCHEM-ZINC06020964