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PUBCHEM-ZINC05167045

 MMsINC code: MMs03219338
Type: Neutral
Formula: C23H27ClO4
SMILES:   ClC=1C2=CC(=O)CCC2C2C(C3CC(=C)C(OC(=O)C)(C(=O)C)C3(CC2)C)C=1
InChI:   InChI=1/C23H27ClO4/c1-12-9-20-18-11-21(24)19-10-15(27)5-6-16(19)17(18)7-8-22(20,4)23(12,13(2)25)28-14(3)26/h10-11,16-18,20H,1,5-9H2,2-4H3/t16-,17-,18-,20+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.918 g/mol  logS: -4.56914  SlogP: 4.6366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116512  Sterimol/B1: 2.57371  Sterimol/B2: 4.75566  Sterimol/B3: 5.594
  Sterimol/B4: 5.75437  Sterimol/L: 15.6903 
 
 Surface and Volume Properties
  Accessible surface: 591.506  Positive charged surface: 320.245  Negative charged surface: 271.26  Volume: 374.375
  Hydrophobic surface: 456.837  Hydrophilic surface: 134.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.