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PUBCHEM-ZINC06068719

 MMsINC code: MMs03521610
Type: Neutral
Formula: C24H31ClO4
SMILES:   Clc1c(C)c(C=O)c(O)c(C\C=C(/C=C\C2(C)C(C)C(=O)CCC2C)\C)c1OC
InChI:   InChI=1/C24H31ClO4/c1-14(11-12-24(5)15(2)8-10-20(27)17(24)4)7-9-18-22(28)19(13-26)16(3)21(25)23(18)29-6/h7,11-13,15,17,28H,8-10H2,1-6H3/b12-11-,14-7-/t15-,17+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.961 g/mol  logS: -6.55476  SlogP: 5.86149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131435  Sterimol/B1: 4.15485  Sterimol/B2: 4.36135  Sterimol/B3: 5.17717
  Sterimol/B4: 5.29311  Sterimol/L: 15.4865 
 
 Surface and Volume Properties
  Accessible surface: 611.333  Positive charged surface: 379.275  Negative charged surface: 232.058  Volume: 404.5
  Hydrophobic surface: 443.133  Hydrophilic surface: 168.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.