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ACDBLOCKS-ZINC03676816

 MMsINC code: MMs00001271
Type: Neutral
Formula: C10H13NO4
SMILES:   O(C)c1ccc(OC)cc1C(N)C(O)=O
InChI:   InChI=1/C10H13NO4/c1-14-6-3-4-8(15-2)7(5-6)9(11)10(12)13/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -1.1464  SlogP: 0.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997175  Sterimol/B1: 3.12567  Sterimol/B2: 3.33221  Sterimol/B3: 4.0036
  Sterimol/B4: 5.5661  Sterimol/L: 11.5634 
 
 Surface and Volume Properties
  Accessible surface: 416.156  Positive charged surface: 309.585  Negative charged surface: 106.571  Volume: 194.5
  Hydrophobic surface: 267.663  Hydrophilic surface: 148.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00001272
ACDBLOCKS-ZINC03676816