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PUBCHEM-ZINC05764580

 MMsINC code: MMs03378110
Type: Neutral
Formula: C21H25ClO5
SMILES:   ClC=1C2=CC(=O)C=CC2(C2C(C3CCC(O)(C(=O)CO)C3(CC2O)C)C=1)C
InChI:   InChI=1/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.879 g/mol  logS: -3.66311  SlogP: 2.009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167959  Sterimol/B1: 2.95536  Sterimol/B2: 4.26458  Sterimol/B3: 5.38706
  Sterimol/B4: 5.82965  Sterimol/L: 13.9973 
 
 Surface and Volume Properties
  Accessible surface: 553.562  Positive charged surface: 321.476  Negative charged surface: 232.086  Volume: 348.75
  Hydrophobic surface: 342.763  Hydrophilic surface: 210.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.