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IBS-ZINC04026005

 MMsINC code: MMs01874852
Type: Neutral
Formula: C21H30O3
SMILES:   OC1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C21H30O3/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/h10,15-19,24H,4-9,11H2,1-3H3/t15-,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)=123.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.04404  SlogP: 3.6943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244389  Sterimol/B1: 1.969  Sterimol/B2: 3.39806  Sterimol/B3: 5.1314
  Sterimol/B4: 6.97104  Sterimol/L: 13.1451 
 
 Surface and Volume Properties
  Accessible surface: 507.644  Positive charged surface: 344.296  Negative charged surface: 163.348  Volume: 329.375
  Hydrophobic surface: 387.662  Hydrophilic surface: 119.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.