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NCID-ZINC05800965

 MMsINC code: MMs02497788
Type: Neutral
Formula: C20H28O4
SMILES:   OC12C3(C(CCC1C)C(CC3C=C(C)C)C)C(=O)C(C)=C(O)C2=O
InChI:   InChI=1/C20H28O4/c1-10(2)8-14-9-11(3)15-7-6-12(4)20(24)18(23)16(21)13(5)17(22)19(14,15)20/h8,11-12,14-15,21,24H,6-7,9H2,1-5H3/t11-,12-,14+,15+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -4.60804  SlogP: 3.356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.671724  Sterimol/B1: 2.23039  Sterimol/B2: 2.77521  Sterimol/B3: 6.59526
  Sterimol/B4: 8.4943  Sterimol/L: 10.6938 
 
 Surface and Volume Properties
  Accessible surface: 504.149  Positive charged surface: 347.598  Negative charged surface: 156.551  Volume: 321.375
  Hydrophobic surface: 387.919  Hydrophilic surface: 116.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.