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PUBCHEM-ZINC06563086

 MMsINC code: MMs03797090
Type: Neutral
Formula: C21H34O3
SMILES:   O(C(=O)C)C1CC2C3C(CCC2(C)C1O)C1(C(CC3)CCCC1)C
InChI:   InChI=1/C21H34O3/c1-13(22)24-18-12-17-15-8-7-14-6-4-5-10-20(14,2)16(15)9-11-21(17,3)19(18)23/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -6.83774  SlogP: 4.3217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228375  Sterimol/B1: 2.30385  Sterimol/B2: 3.85027  Sterimol/B3: 4.96682
  Sterimol/B4: 7.79971  Sterimol/L: 13.8338 
 
 Surface and Volume Properties
  Accessible surface: 543.782  Positive charged surface: 403.439  Negative charged surface: 140.343  Volume: 344.75
  Hydrophobic surface: 444.085  Hydrophilic surface: 99.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.