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NCID-ZINC05849321

 MMsINC code: MMs02507426
Type: Neutral
Formula: C21H30O4
SMILES:   OC1C2C3(CC(C1)C(=C)C3=O)CCC1C(CCCC12C)(C(OC)=O)C
InChI:   InChI=1/C21H30O4/c1-12-13-10-14(22)16-19(2)7-5-8-20(3,18(24)25-4)15(19)6-9-21(16,11-13)17(12)23/h13-16,22H,1,5-11H2,2-4H3/t13-,14+,15+,16+,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.467 g/mol  logS: -3.67142  SlogP: 3.2783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224168  Sterimol/B1: 2.94825  Sterimol/B2: 4.18811  Sterimol/B3: 5.15188
  Sterimol/B4: 5.68171  Sterimol/L: 15.0514 
 
 Surface and Volume Properties
  Accessible surface: 533.249  Positive charged surface: 389.2  Negative charged surface: 144.049  Volume: 339.375
  Hydrophobic surface: 404.645  Hydrophilic surface: 128.604
 
 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.