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SIAL-ZINC04831188

 MMsINC code: MMs03926430
Type: Neutral
Formula: C21H28O4
SMILES:   O1C2C3C4C(=CCC3(CC2OC1(C)C)C)C1(C(OC(=O)CC1)C=C4)C
InChI:   InChI=1/C21H28O4/c1-19(2)24-14-11-20(3)9-7-13-12(17(20)18(14)25-19)5-6-15-21(13,4)10-8-16(22)23-15/h5-7,12,14-15,17-18H,8-11H2,1-4H3/t12-,14+,15+,17+,18+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.62324  SlogP: 3.7607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2437  Sterimol/B1: 2.28778  Sterimol/B2: 3.86469  Sterimol/B3: 4.54414
  Sterimol/B4: 8.02917  Sterimol/L: 13.0592 
 
 Surface and Volume Properties
  Accessible surface: 527.901  Positive charged surface: 361.671  Negative charged surface: 166.231  Volume: 334.125
  Hydrophobic surface: 366.619  Hydrophilic surface: 161.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.