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IBS-ZINC02099732

 MMsINC code: MMs01784680
Type: Neutral
Formula: C21H34O3
SMILES:   OC1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(O)C)C
InChI:   InChI=1/C21H34O3/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/h12-17,19,22-23H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.23239  SlogP: 3.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295075  Sterimol/B1: 2.55866  Sterimol/B2: 3.73091  Sterimol/B3: 5.39626
  Sterimol/B4: 6.79359  Sterimol/L: 12.6548 
 
 Surface and Volume Properties
  Accessible surface: 528.208  Positive charged surface: 384.417  Negative charged surface: 143.791  Volume: 340.375
  Hydrophobic surface: 365.567  Hydrophilic surface: 162.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.