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IBS-ZINC02100020

 MMsINC code: MMs01784748
Type: Neutral
Formula: C19H24O2
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)CC3)C
InChI:   InChI=1/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/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)=112.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.399 g/mol  logS: -4.78039  SlogP: 3.8634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.338924  Sterimol/B1: 2.26684  Sterimol/B2: 2.80509  Sterimol/B3: 5.50571
  Sterimol/B4: 6.09185  Sterimol/L: 12.3377 
 
 Surface and Volume Properties
  Accessible surface: 462.761  Positive charged surface: 292.316  Negative charged surface: 170.444  Volume: 284.625
  Hydrophobic surface: 346.346  Hydrophilic surface: 116.415
 
 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.