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NCID-ZINC05810071

 MMsINC code: MMs02499782
Type: Neutral
Formula: C20H28O5
SMILES:   O1C2C(CC3C(C2)(C)C(OC(=O)C(CC)C)CC(O)C3=C)C(=C)C1=O
InChI:   InChI=1/C20H28O5/c1-6-10(2)18(22)25-17-8-15(21)12(4)14-7-13-11(3)19(23)24-16(13)9-20(14,17)5/h10,13-17,21H,3-4,6-9H2,1-2,5H3/t10-,13+,14-,15+,16+,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.439 g/mol  logS: -2.98499  SlogP: 2.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247597  Sterimol/B1: 3.82256  Sterimol/B2: 4.19264  Sterimol/B3: 4.99482
  Sterimol/B4: 5.35408  Sterimol/L: 14.4698 
 
 Surface and Volume Properties
  Accessible surface: 549.444  Positive charged surface: 357.696  Negative charged surface: 191.748  Volume: 340.375
  Hydrophobic surface: 347.963  Hydrophilic surface: 201.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.