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PUBCHEM-ZINC05438451

 MMsINC code: MMs03269389
Type: Neutral
Formula: C23H27ClO4
SMILES:   ClC=1C2=CC(=O)C=CC2(C2C(C3CCC(OC(=O)C)(C(=O)C)C3(CC2)C)C=1)C
InChI:   InChI=1/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.918 g/mol  logS: -5.52229  SlogP: 4.6366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162386  Sterimol/B1: 2.16463  Sterimol/B2: 3.2445  Sterimol/B3: 5.06956
  Sterimol/B4: 7.75946  Sterimol/L: 16.3394 
 
 Surface and Volume Properties
  Accessible surface: 571.933  Positive charged surface: 311.037  Negative charged surface: 260.896  Volume: 370.625
  Hydrophobic surface: 451.346  Hydrophilic surface: 120.587
 
 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.