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PUBCHEM-ZINC02020464

 MMsINC code: MMs02855821
Type: Neutral
Formula: C10H10ClNO4
SMILES:   Clc1ccc(cc1C(O)=O)CC(N)C(O)=O
InChI:   InChI=1/C10H10ClNO4/c11-7-2-1-5(3-6(7)9(13)14)4-8(12)10(15)16/h1-3,8H,4,12H2,(H,13,14)(H,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.646 g/mol  logS: -1.8108  SlogP: 0.99257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688147  Sterimol/B1: 2.50626  Sterimol/B2: 2.9104  Sterimol/B3: 3.75077
  Sterimol/B4: 6.21892  Sterimol/L: 12.5546 
 
 Surface and Volume Properties
  Accessible surface: 420.854  Positive charged surface: 226.841  Negative charged surface: 194.013  Volume: 202.75
  Hydrophobic surface: 196.896  Hydrophilic surface: 223.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02855822
PUBCHEM-ZINC02020464