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PUBCHEM-ZINC05178681

 MMsINC code: MMs03220952
Type: Neutral
Formula: C21H28O2
SMILES:   OC1C2(C(CC1C#C)C1C(C3C(=CC(=O)CC3)CC1)CC2)CC
InChI:   InChI=1/C21H28O2/c1-3-13-12-19-18-7-5-14-11-15(22)6-8-16(14)17(18)9-10-21(19,4-2)20(13)23/h1,11,13,16-20,23H,4-10,12H2,2H3/t13-,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)=138.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -4.93743  SlogP: 3.73851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176307  Sterimol/B1: 2.43725  Sterimol/B2: 2.56178  Sterimol/B3: 5.59313
  Sterimol/B4: 6.17408  Sterimol/L: 15.1041 
 
 Surface and Volume Properties
  Accessible surface: 522.827  Positive charged surface: 352.411  Negative charged surface: 170.417  Volume: 323.25
  Hydrophobic surface: 421.157  Hydrophilic surface: 101.67
 
 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.