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PUBCHEM-ZINC04532824

 MMsINC code: MMs03130413
Type: Neutral
Formula: C21H30O3
SMILES:   O(C(=O)C)C1CCC2C3C(C4C=CC(=O)CC4(CC3)C)CCC12C
InChI:   InChI=1/C21H30O3/c1-13(22)24-19-7-6-18-16-8-10-20(2)12-14(23)4-5-17(20)15(16)9-11-21(18,19)3/h4-5,15-19H,6-12H2,1-3H3/t15-,16+,17-,18-,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -5.26696  SlogP: 4.3059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.284429  Sterimol/B1: 2.3112  Sterimol/B2: 2.82247  Sterimol/B3: 5.22866
  Sterimol/B4: 8.57175  Sterimol/L: 12.9447 
 
 Surface and Volume Properties
  Accessible surface: 529.451  Positive charged surface: 353.934  Negative charged surface: 175.517  Volume: 333.375
  Hydrophobic surface: 415.981  Hydrophilic surface: 113.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.