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PUBCHEM-ZINC04578443

 MMsINC code: MMs03137223
Type: Neutral
Formula: C21H28O3
SMILES:   O=C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17+,19+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.452 g/mol  logS: -3.93823  SlogP: 3.9025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138278  Sterimol/B1: 3.28214  Sterimol/B2: 3.40062  Sterimol/B3: 4.69325
  Sterimol/B4: 5.70388  Sterimol/L: 15.1279 
 
 Surface and Volume Properties
  Accessible surface: 521.535  Positive charged surface: 338.819  Negative charged surface: 182.716  Volume: 327
  Hydrophobic surface: 402.394  Hydrophilic surface: 119.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.