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ACROSORGANICS-ZINC00154784

 MMsINC code: MMs00004992
Type: Neutral
Formula: C9H11NO4
SMILES:   O(C)c1cc(C(O)=O)c(N)cc1OC
InChI:   InChI=1/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -1.17592  SlogP: 0.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236653  Sterimol/B1: 2.37864  Sterimol/B2: 2.38975  Sterimol/B3: 2.53711
  Sterimol/B4: 8.24874  Sterimol/L: 11.9452 
 
 Surface and Volume Properties
  Accessible surface: 386.277  Positive charged surface: 298.014  Negative charged surface: 88.263  Volume: 178.625
  Hydrophobic surface: 229.746  Hydrophilic surface: 156.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00004993
ACROSORGANICS-ZINC00154784