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NCID-ZINC04976513

 MMsINC code: MMs02423355
Type: Neutral
Formula: C20H22O2
SMILES:   OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C)C#C
InChI:   InChI=1/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3/t17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.394 g/mol  logS: -3.76207  SlogP: 3.33271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110466  Sterimol/B1: 1.969  Sterimol/B2: 3.83383  Sterimol/B3: 4.80767
  Sterimol/B4: 5.13048  Sterimol/L: 15.3015 
 
 Surface and Volume Properties
  Accessible surface: 507.776  Positive charged surface: 316.014  Negative charged surface: 191.761  Volume: 299.125
  Hydrophobic surface: 400.222  Hydrophilic surface: 107.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.