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PUBCHEM-ZINC02037281

 MMsINC code: MMs02861829
Type: Neutral
Formula: C13H18N2O3
SMILES:   O(C)c1c(OC)c2c([nH]cc2CCN)cc1OC
InChI:   InChI=1/C13H18N2O3/c1-16-10-6-9-11(8(4-5-14)7-15-9)13(18-3)12(10)17-2/h6-7,15H,4-5,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -1.55231  SlogP: 1.69487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117667  Sterimol/B1: 3.03115  Sterimol/B2: 3.80844  Sterimol/B3: 4.05044
  Sterimol/B4: 6.39552  Sterimol/L: 13.8573 
 
 Surface and Volume Properties
  Accessible surface: 485.657  Positive charged surface: 408.876  Negative charged surface: 72.779  Volume: 245.25
  Hydrophobic surface: 358.977  Hydrophilic surface: 126.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02861830
PUBCHEM-ZINC02037281