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AURORAFEINCHEMIE-ZINC00001689

 MMsINC code: MMs00445480
Type: Neutral
Formula: C11H17NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)CCN
InChI:   InChI=1/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6899 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: 0.0639121  Sterimol/B1: 2.38147  Sterimol/B2: 2.38915  Sterimol/B3: 3.08133
  Sterimol/B4: 9.46597  Sterimol/L: 13.1808 
 
 Surface and Volume Properties
  Accessible surface: 458.096  Positive charged surface: 396.805  Negative charged surface: 61.2918  Volume: 215.25
  Hydrophobic surface: 369.263  Hydrophilic surface: 88.833
 
 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


MMs00445481
AURORAFEINCHEMIE-ZINC00001689