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PUBCHEM-ZINC06412398

 MMsINC code: MMs03715587
Type: Neutral
Formula: C23H36O2
SMILES:   OC1CC(=CC(O)C1=C)C\C=C/1\C2CCC(C(CC)C)C2(CCC\1)C
InChI:   InChI=1/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h9,13,15,19-22,24-25H,3,5-8,10-12,14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.539 g/mol  logS: -7.36664  SlogP: 5.1735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909787  Sterimol/B1: 3.26805  Sterimol/B2: 4.6615  Sterimol/B3: 4.86676
  Sterimol/B4: 5.09484  Sterimol/L: 16.9772 
 
 Surface and Volume Properties
  Accessible surface: 616.501  Positive charged surface: 452.285  Negative charged surface: 164.216  Volume: 374.25
  Hydrophobic surface: 430.539  Hydrophilic surface: 185.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.