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PUBCHEM-ZINC05457766

 MMsINC code: MMs03275474
Type: Neutral
Formula: C23H30O3
SMILES:   OC1(C(=O)C)C2(C(CC1=C)C1C(CC2)C2(C(=CC(=O)CC2)C(=C1)C)C)C
InChI:   InChI=1/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18+,20-,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.49 g/mol  logS: -4.59276  SlogP: 4.1706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116249  Sterimol/B1: 2.23535  Sterimol/B2: 3.8167  Sterimol/B3: 4.03457
  Sterimol/B4: 7.36627  Sterimol/L: 15.4068 
 
 Surface and Volume Properties
  Accessible surface: 555.62  Positive charged surface: 350.235  Negative charged surface: 205.385  Volume: 358.625
  Hydrophobic surface: 400.921  Hydrophilic surface: 154.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.