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PUBCHEM-ZINC04202366

 MMsINC code: MMs03098742
Type: Neutral
Formula: C10H13NO4
SMILES:   O(C)c1cc(cc(OC)c1)C(N)C(O)=O
InChI:   InChI=1/C10H13NO4/c1-14-7-3-6(9(11)10(12)13)4-8(5-7)15-2/h3-5,9H,11H2,1-2H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0773 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: 0.123718  Sterimol/B1: 2.45518  Sterimol/B2: 3.47471  Sterimol/B3: 3.86921
  Sterimol/B4: 7.08098  Sterimol/L: 10.7104 
 
 Surface and Volume Properties
  Accessible surface: 417.423  Positive charged surface: 306.949  Negative charged surface: 110.473  Volume: 196.5
  Hydrophobic surface: 252.757  Hydrophilic surface: 164.666
 
 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


MMs03098743
PUBCHEM-ZINC04202366