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NCID-ZINC04990660

 MMsINC code: MMs02424710
Type: Neutral
Formula: C21H30O6
SMILES:   OC1(CCC2C3C(C4(CC(O)C(=O)C=C4CC3)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C21H30O6/c1-19-8-15(24)14(23)7-11(19)3-4-12-13-5-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13+,15-,16-,18+,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.465 g/mol  logS: -2.85031  SlogP: 0.7524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151653  Sterimol/B1: 2.05679  Sterimol/B2: 4.10564  Sterimol/B3: 4.93848
  Sterimol/B4: 5.85994  Sterimol/L: 14.6558 
 
 Surface and Volume Properties
  Accessible surface: 548.62  Positive charged surface: 383.929  Negative charged surface: 164.691  Volume: 350.125
  Hydrophobic surface: 312.487  Hydrophilic surface: 236.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.