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PUBCHEM-ZINC04532350

 MMsINC code: MMs03130233
Type: Neutral
Formula: C21H28O3
SMILES:   OC1CC2CCC3C(Cc4c3ccc(C(OC)=O)c4C)C2(CC1)C
InChI:   InChI=1/C21H28O3/c1-12-15(20(23)24-3)6-7-16-17-5-4-13-10-14(22)8-9-21(13,2)19(17)11-18(12)16/h6-7,13-14,17,19,22H,4-5,8-11H2,1-3H3/t13-,14-,17-,19+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -6.06289  SlogP: 3.99859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719885  Sterimol/B1: 2.00465  Sterimol/B2: 3.35646  Sterimol/B3: 4.25953
  Sterimol/B4: 6.87374  Sterimol/L: 17.5044 
 
 Surface and Volume Properties
  Accessible surface: 558.983  Positive charged surface: 425.185  Negative charged surface: 133.798  Volume: 329.875
  Hydrophobic surface: 466.143  Hydrophilic surface: 92.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.