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NCID-ZINC05105417

 MMsINC code: MMs02441728
Type: Neutral
Formula: C21H14ClNO5
SMILES:   ClCCC(=O)Nc1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(cccc2)c1O
InChI:   InChI=1/C21H14ClNO5/c22-9-8-14(24)23-13-7-3-6-12-15(13)21(28)17-16(20(12)27)18(25)10-4-1-2-5-11(10)19(17)26/h1-7,25-26H,8-9H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.798 g/mol  logS: -5.88827  SlogP: 3.5938  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0135038  Sterimol/B1: 2.48386  Sterimol/B2: 3.11457  Sterimol/B3: 4.43992
  Sterimol/B4: 6.84755  Sterimol/L: 17.9153 
 
 Surface and Volume Properties
  Accessible surface: 601.185  Positive charged surface: 322.611  Negative charged surface: 267.503  Volume: 335
  Hydrophobic surface: 369.592  Hydrophilic surface: 231.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.