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FDA-ZINC03830182

 MMsINC code: MMs01725960
Type: Neutral
Formula: C21H28O5
SMILES:   OC1C2C(C3CCC(C(=O)CO)C3(C1)C=O)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15+,16+,17+,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.45 g/mol  logS: -2.59273  SlogP: 1.8457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135081  Sterimol/B1: 2.98996  Sterimol/B2: 4.18306  Sterimol/B3: 4.96294
  Sterimol/B4: 5.1643  Sterimol/L: 15.8488 
 
 Surface and Volume Properties
  Accessible surface: 546.741  Positive charged surface: 386.431  Negative charged surface: 160.31  Volume: 340.25
  Hydrophobic surface: 358.898  Hydrophilic surface: 187.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.