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NCID-ZINC01688170

 MMsINC code: MMs02320763
Type: Neutral
Formula: C11H17NO3
SMILES:   O(C)c1c(OC)c(OC)ccc1CCN
InChI:   InChI=1/C11H17NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5H,6-7,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.26241  SlogP: 1.21357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156138  Sterimol/B1: 2.6543  Sterimol/B2: 3.41819  Sterimol/B3: 3.50085
  Sterimol/B4: 6.44516  Sterimol/L: 12.9828 
 
 Surface and Volume Properties
  Accessible surface: 446.658  Positive charged surface: 383.272  Negative charged surface: 63.3859  Volume: 217.125
  Hydrophobic surface: 365.146  Hydrophilic surface: 81.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02320764
NCID-ZINC01688170