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PUBCHEM-ZINC04552445

 MMsINC code: MMs03133436
Type: Tautomer
Formula: C22H26O3
SMILES:   O=C1C(CCC2CC3C(CC2)CCCC3)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C22H26O3/c23-20-17-7-3-4-8-18(17)21(24)22(25)19(20)12-10-14-9-11-15-5-1-2-6-16(15)13-14/h3-4,7-8,14-16,19H,1-2,5-6,9-13H2/t14-,15+,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.447 g/mol  logS: -8.02192  SlogP: 4.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074559  Sterimol/B1: 2.81889  Sterimol/B2: 2.96189  Sterimol/B3: 5.45368
  Sterimol/B4: 5.92203  Sterimol/L: 16.753 
 
 Surface and Volume Properties
  Accessible surface: 587.107  Positive charged surface: 378.061  Negative charged surface: 209.045  Volume: 339.5
  Hydrophobic surface: 483.628  Hydrophilic surface: 103.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03133435
PUBCHEM-ZINC04552445