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PUBCHEM-ZINC06200132

 MMsINC code: MMs03607552
Type: Neutral
Formula: C21H34O3
SMILES:   O(C)C1C2(C(CC1O)C1C(CC2)C2(C(CC(OC)CC2)=CC1)C)C
InChI:   InChI=1/C21H34O3/c1-20-9-7-14(23-3)11-13(20)5-6-15-16(20)8-10-21(2)17(15)12-18(22)19(21)24-4/h5,14-19,22H,6-12H2,1-4H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -3.90278  SlogP: 3.95  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1286  Sterimol/B1: 2.27614  Sterimol/B2: 2.44287  Sterimol/B3: 5.70629
  Sterimol/B4: 5.98949  Sterimol/L: 15.7112 
 
 Surface and Volume Properties
  Accessible surface: 563.1  Positive charged surface: 469.81  Negative charged surface: 93.2905  Volume: 348.875
  Hydrophobic surface: 477.22  Hydrophilic surface: 85.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.