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PUBCHEM-ZINC02015684

 MMsINC code: MMs02851958
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1cc(OC)cc(OC)c1CC(N)C
InChI:   InChI=1/C12H19NO3/c1-8(13)5-10-11(15-3)6-9(14-2)7-12(10)16-4/h6-8H,5,13H2,1-4H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.58962  SlogP: 1.60207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924061  Sterimol/B1: 3.07158  Sterimol/B2: 3.18543  Sterimol/B3: 4.27335
  Sterimol/B4: 7.07245  Sterimol/L: 12.831 
 
 Surface and Volume Properties
  Accessible surface: 458.125  Positive charged surface: 390.623  Negative charged surface: 67.5016  Volume: 229.5
  Hydrophobic surface: 383.011  Hydrophilic surface: 75.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02851959
PUBCHEM-ZINC02015684