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ASINEX-ZINC00268966

 MMsINC code: MMs00104003
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1cc(ccc1OC)CNCC(O)C
InChI:   InChI=1/C12H19NO3/c1-9(14)7-13-8-10-4-5-11(15-2)12(6-10)16-3/h4-6,9,13-14H,7-8H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.35081  SlogP: 1.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584123  Sterimol/B1: 2.83621  Sterimol/B2: 3.76337  Sterimol/B3: 3.91444
  Sterimol/B4: 5.58445  Sterimol/L: 15.2233 
 
 Surface and Volume Properties
  Accessible surface: 489.697  Positive charged surface: 390.716  Negative charged surface: 98.9811  Volume: 233
  Hydrophobic surface: 385.021  Hydrophilic surface: 104.676
 
 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


MMs00104004
ASINEX-ZINC00268966