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ASINEX-ZINC04476040

 MMsINC code: MMs00339720
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1ccc(OC)cc1C(NCCO)C
InChI:   InChI=1/C12H19NO3/c1-9(13-6-7-14)11-8-10(15-2)4-5-12(11)16-3/h4-5,8-9,13-14H,6-7H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.35081  SlogP: 1.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115877  Sterimol/B1: 2.19793  Sterimol/B2: 4.60756  Sterimol/B3: 5.16464
  Sterimol/B4: 6.9864  Sterimol/L: 12.5069 
 
 Surface and Volume Properties
  Accessible surface: 479.483  Positive charged surface: 387.574  Negative charged surface: 91.9085  Volume: 230.5
  Hydrophobic surface: 386.998  Hydrophilic surface: 92.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00339721
ASINEX-ZINC04476040