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PUBCHEM-ZINC06855913

 MMsINC code: MMs03875886
Type: Neutral
Formula: C11H13NO2
SMILES:   O1c2cc(ccc2OC1)CNCC=C
InChI:   InChI=1/C11H13NO2/c1-2-5-12-7-9-3-4-10-11(6-9)14-8-13-10/h2-4,6,12H,1,5,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -1.57671  SlogP: 1.9573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642331  Sterimol/B1: 2.5049  Sterimol/B2: 2.53492  Sterimol/B3: 3.92414
  Sterimol/B4: 5.08077  Sterimol/L: 13.9917 
 
 Surface and Volume Properties
  Accessible surface: 422.282  Positive charged surface: 285.494  Negative charged surface: 136.788  Volume: 195.5
  Hydrophobic surface: 285.675  Hydrophilic surface: 136.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03875887
PUBCHEM-ZINC06855913