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PUBCHEM-ZINC04795307

 MMsINC code: MMs03172241
Type: Neutral
Formula: C20H32O2
SMILES:   O=C1CC2CCC(CC2)CCCCC2CCC(CC1=O)CC2
InChI:   InChI=1/C20H32O2/c21-19-13-17-9-5-15(6-10-17)3-1-2-4-16-7-11-18(12-8-16)14-20(19)22/h15-18H,1-14H2/t15-,16-,17+,18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -7.57846  SlogP: 5.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254148  Sterimol/B1: 3.16078  Sterimol/B2: 3.26195  Sterimol/B3: 3.89674
  Sterimol/B4: 7.80278  Sterimol/L: 11.2463 
 
 Surface and Volume Properties
  Accessible surface: 475.606  Positive charged surface: 368.03  Negative charged surface: 107.576  Volume: 319.125
  Hydrophobic surface: 432.874  Hydrophilic surface: 42.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.