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PUBCHEM-ZINC05228645

 MMsINC code: MMs03225879
Type: Neutral
Formula: C23H32O4
SMILES:   O(C(=O)C)C1CC2=CC(=O)C3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H32O4/c1-13(24)17-5-6-18-21-19(8-10-23(17,18)4)22(3)9-7-16(27-14(2)25)11-15(22)12-20(21)26/h12,16-19,21H,5-11H2,1-4H3/t16-,17-,18-,19+,21+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -4.66211  SlogP: 4.2651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0995491  Sterimol/B1: 2.28201  Sterimol/B2: 3.2198  Sterimol/B3: 5.09151
  Sterimol/B4: 6.42678  Sterimol/L: 17.438 
 
 Surface and Volume Properties
  Accessible surface: 593.719  Positive charged surface: 398.606  Negative charged surface: 195.113  Volume: 367.375
  Hydrophobic surface: 480.077  Hydrophilic surface: 113.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.