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SPECS-ZINC04671544

 MMsINC code: MMs03943692
Type: Neutral
Formula: C16H19NO3
SMILES:   O(CCn1c(cc(C(O)=O)c1C)-c1ccc(cc1)C)C
InChI:   InChI=1/C16H19NO3/c1-11-4-6-13(7-5-11)15-10-14(16(18)19)12(2)17(15)8-9-20-3/h4-7,10H,8-9H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.01664  SlogP: 3.38294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564619  Sterimol/B1: 3.04876  Sterimol/B2: 3.21534  Sterimol/B3: 4.96653
  Sterimol/B4: 7.675  Sterimol/L: 13.8515 
 
 Surface and Volume Properties
  Accessible surface: 521.38  Positive charged surface: 341.821  Negative charged surface: 179.559  Volume: 274.875
  Hydrophobic surface: 411.776  Hydrophilic surface: 109.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03943693
SPECS-ZINC04671544