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IBS-ZINC03882474

 MMsINC code: MMs01871766
Type: Neutral
Formula: C12H19NO3
SMILES:   O(C)c1ccc(OC)cc1CNCC(O)C
InChI:   InChI=1/C12H19NO3/c1-9(14)7-13-8-10-6-11(15-2)4-5-12(10)16-3/h4-6,9,13-14H,7-8H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3542 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: 0.0595871  Sterimol/B1: 2.97823  Sterimol/B2: 3.55681  Sterimol/B3: 4.12105
  Sterimol/B4: 6.13139  Sterimol/L: 14.4972 
 
 Surface and Volume Properties
  Accessible surface: 482.104  Positive charged surface: 386.585  Negative charged surface: 95.519  Volume: 232.5
  Hydrophobic surface: 387.531  Hydrophilic surface: 94.573
 
 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


MMs01871767
IBS-ZINC03882474