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IBS-ZINC02118631

 MMsINC code: MMs01789531
Type: Neutral
Formula: C19H22O2
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)C=C3)C
InChI:   InChI=1/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -4.25577  SlogP: 3.6394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.248156  Sterimol/B1: 2.06248  Sterimol/B2: 3.8232  Sterimol/B3: 3.98814
  Sterimol/B4: 6.29362  Sterimol/L: 13.271 
 
 Surface and Volume Properties
  Accessible surface: 473.207  Positive charged surface: 297.489  Negative charged surface: 175.717  Volume: 283.5
  Hydrophobic surface: 344.923  Hydrophilic surface: 128.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.