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IBS-ZINC02159805

 MMsINC code: MMs01797426
Type: Neutral
Formula: C20H30O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(=O)C=C1)CC3)C)C
InChI:   InChI=1/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,13,15-17,22H,4-5,7-8,10-12H2,1-3H3/t13-,15+,16+,17-,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.9761  SlogP: 4.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194405  Sterimol/B1: 2.72374  Sterimol/B2: 2.75166  Sterimol/B3: 5.28858
  Sterimol/B4: 5.73539  Sterimol/L: 14.3791 
 
 Surface and Volume Properties
  Accessible surface: 489.966  Positive charged surface: 344.323  Negative charged surface: 145.643  Volume: 310.25
  Hydrophobic surface: 362.793  Hydrophilic surface: 127.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.