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ASINEX-ZINC00153916

 MMsINC code: MMs00083057
Type: Neutral
Formula: C11H11NO4
SMILES:   O1c2c(N(CCC(O)=O)C1=O)cc(cc2)C
InChI:   InChI=1/C11H11NO4/c1-7-2-3-9-8(6-7)12(11(15)16-9)5-4-10(13)14/h2-3,6H,4-5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.212 g/mol  logS: -2.40805  SlogP: 1.78852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602529  Sterimol/B1: 2.08023  Sterimol/B2: 2.73554  Sterimol/B3: 2.97765
  Sterimol/B4: 7.12214  Sterimol/L: 12.4648 
 
 Surface and Volume Properties
  Accessible surface: 416.775  Positive charged surface: 241.958  Negative charged surface: 174.817  Volume: 198
  Hydrophobic surface: 254.25  Hydrophilic surface: 162.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00083058
ASINEX-ZINC00153916