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MDPI-ZINC03851289

 MMsINC code: MMs02183226
Type: Neutral
Formula: C15H15NO4
SMILES:   O1C2C=CC1C(C(O)=O)C2C(=O)NCc1ccccc1
InChI:   InChI=1/C15H15NO4/c17-14(16-8-9-4-2-1-3-5-9)12-10-6-7-11(20-10)13(12)15(18)19/h1-7,10-13H,8H2,(H,16,17)(H,18,19)/t10-,11+,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=40.9297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -1.98595  SlogP: 1.2234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717976  Sterimol/B1: 2.86185  Sterimol/B2: 4.04444  Sterimol/B3: 4.19834
  Sterimol/B4: 4.26655  Sterimol/L: 14.949 
 
 Surface and Volume Properties
  Accessible surface: 495.71  Positive charged surface: 292.047  Negative charged surface: 203.663  Volume: 253.125
  Hydrophobic surface: 305.346  Hydrophilic surface: 190.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02183227
MDPI-ZINC03851289