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IBS-ZINC02151298

 MMsINC code: MMs01795942
Type: Neutral
Formula: C21H28O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(O)C=C1)CC3)C)C#C
InChI:   InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,7,10,13,15-18,22-23H,5-6,8-9,11-12H2,2-3H3/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)=116.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.27096  SlogP: 3.45041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159895  Sterimol/B1: 2.51453  Sterimol/B2: 3.72014  Sterimol/B3: 4.84087
  Sterimol/B4: 5.5003  Sterimol/L: 15.4281 
 
 Surface and Volume Properties
  Accessible surface: 512.842  Positive charged surface: 345.714  Negative charged surface: 167.128  Volume: 322.375
  Hydrophobic surface: 382.651  Hydrophilic surface: 130.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.