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PUBCHEM-ZINC04480380

 MMsINC code: MMs03125194
Type: Neutral
Formula: C11H10ClNO4
SMILES:   Clc1cc(N2CC(CC2=O)C(O)=O)c(O)cc1
InChI:   InChI=1/C11H10ClNO4/c12-7-1-2-9(14)8(4-7)13-5-6(11(16)17)3-10(13)15/h1-2,4,6,14H,3,5H2,(H,16,17)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.657 g/mol  logS: -1.6364  SlogP: 1.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112038  Sterimol/B1: 2.96731  Sterimol/B2: 4.35774  Sterimol/B3: 4.42459
  Sterimol/B4: 4.63682  Sterimol/L: 13.4504 
 
 Surface and Volume Properties
  Accessible surface: 439.43  Positive charged surface: 225.25  Negative charged surface: 214.18  Volume: 210.625
  Hydrophobic surface: 271.446  Hydrophilic surface: 167.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03125195
PUBCHEM-ZINC04480380