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CHEMBRIDGE-ZINC02188512

 MMsINC code: MMs00703927
Type: Neutral
Formula: C17H14ClNO4
SMILES:   Clc1ccc(N2C(=O)C3C(C4CCC3C=C4)C2=O)cc1C(O)=O
InChI:   InChI=1/C17H14ClNO4/c18-12-6-5-10(7-11(12)17(22)23)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,13-14H,3-4H2,(H,22,23)/t8-,9+,13+,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.755 g/mol  logS: -3.58068  SlogP: 2.7398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112867  Sterimol/B1: 2.43885  Sterimol/B2: 3.79805  Sterimol/B3: 3.93657
  Sterimol/B4: 7.02906  Sterimol/L: 14.7128 
 
 Surface and Volume Properties
  Accessible surface: 505.283  Positive charged surface: 273.434  Negative charged surface: 231.849  Volume: 278.75
  Hydrophobic surface: 327.746  Hydrophilic surface: 177.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00703928
CHEMBRIDGE-ZINC02188512