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PUBCHEM-ZINC05438461

 MMsINC code: MMs03269394
Type: Neutral
Formula: C21H28O4
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)C
InChI:   InChI=1/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/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)=204.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.5668  SlogP: 2.5852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232383  Sterimol/B1: 2.12359  Sterimol/B2: 2.51324  Sterimol/B3: 5.57851
  Sterimol/B4: 7.18814  Sterimol/L: 13.596 
 
 Surface and Volume Properties
  Accessible surface: 502.601  Positive charged surface: 327.68  Negative charged surface: 174.921  Volume: 329.25
  Hydrophobic surface: 354.629  Hydrophilic surface: 147.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.