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ACROSORGANICS-ZINC03861509

 MMsINC code: MMs00015974
Type: Neutral
Formula: C22H32O2
SMILES:   O=C1C=C2CCC3C4CCC(C(CO)C)C4(CCC3C2(C=C1)C)C
InChI:   InChI=1/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h8,10,12,14,17-20,23H,4-7,9,11,13H2,1-3H3/t14-,17-,18-,19-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -7.24677  SlogP: 4.5389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214912  Sterimol/B1: 3.68282  Sterimol/B2: 4.37801  Sterimol/B3: 4.89595
  Sterimol/B4: 5.07908  Sterimol/L: 14.8898 
 
 Surface and Volume Properties
  Accessible surface: 531.392  Positive charged surface: 365.514  Negative charged surface: 165.878  Volume: 340.5
  Hydrophobic surface: 384.299  Hydrophilic surface: 147.093
 
 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.