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VITASM-ZINC04784766

 MMsINC code: MMs03965670
Type: Neutral
Formula: C12H15NO4
SMILES:   O(CC(=O)NCCc1ccccc1)CC(O)=O
InChI:   InChI=1/C12H15NO4/c14-11(8-17-9-12(15)16)13-7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=52.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.73096  SlogP: 0.44647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490513  Sterimol/B1: 2.95292  Sterimol/B2: 3.61494  Sterimol/B3: 3.64845
  Sterimol/B4: 4.06892  Sterimol/L: 17.7321 
 
 Surface and Volume Properties
  Accessible surface: 496.956  Positive charged surface: 315.799  Negative charged surface: 181.157  Volume: 227.875
  Hydrophobic surface: 331.028  Hydrophilic surface: 165.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03965671
VITASM-ZINC04784766