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PUBCHEM-ZINC03871566

 MMsINC code: MMs03080527
Type: Neutral
Formula: C14H19NO4
SMILES:   O(C(=O)C)C1C(NCC1O)Cc1ccc(OC)cc1
InChI:   InChI=1/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -1.59906  SlogP: 0.50207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984561  Sterimol/B1: 2.18142  Sterimol/B2: 2.27205  Sterimol/B3: 4.76833
  Sterimol/B4: 7.09109  Sterimol/L: 15.2756 
 
 Surface and Volume Properties
  Accessible surface: 508.973  Positive charged surface: 368.178  Negative charged surface: 140.794  Volume: 259
  Hydrophobic surface: 409.981  Hydrophilic surface: 98.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.