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ACDBLOCKS-ZINC02616126

 MMsINC code: MMs00001201
Type: Neutral
Formula: C13H13NO4
SMILES:   o1nc(C)c(COc2ccccc2C(O)=O)c1C
InChI:   InChI=1/C13H13NO4/c1-8-11(9(2)18-14-8)7-17-12-6-4-3-5-10(12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=64.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -2.44569  SlogP: 2.83504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273015  Sterimol/B1: 1.97052  Sterimol/B2: 4.87036  Sterimol/B3: 4.89702
  Sterimol/B4: 7.0815  Sterimol/L: 12.6434 
 
 Surface and Volume Properties
  Accessible surface: 461.631  Positive charged surface: 261.503  Negative charged surface: 200.129  Volume: 229.75
  Hydrophobic surface: 343.954  Hydrophilic surface: 117.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00001202
ACDBLOCKS-ZINC02616126