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PUBCHEM-ZINC03676845

 MMsINC code: MMs03038995
Type: Neutral
Formula: C10H13NO3
SMILES:   Oc1c(cc(cc1C)C(N)C(O)=O)C
InChI:   InChI=1/C10H13NO3/c1-5-3-7(8(11)10(13)14)4-6(2)9(5)12/h3-4,8,12H,11H2,1-2H3,(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -1.00463  SlogP: 1.18894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175558  Sterimol/B1: 2.24666  Sterimol/B2: 3.35357  Sterimol/B3: 3.99643
  Sterimol/B4: 7.04427  Sterimol/L: 10.3046 
 
 Surface and Volume Properties
  Accessible surface: 398.68  Positive charged surface: 253.709  Negative charged surface: 144.971  Volume: 186.25
  Hydrophobic surface: 218.414  Hydrophilic surface: 180.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03038996
PUBCHEM-ZINC03676845