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SIAL-ZINC04795332

 MMsINC code: MMs03925647
Type: Neutral
Formula: C20H34O2
SMILES:   OC(=O)C1C2CCC(C1)CCCC1CCC(CC1)CCCC2
InChI:   InChI=1/C20H34O2/c21-20(22)19-14-17-6-3-5-16-10-8-15(9-11-16)4-1-2-7-18(19)13-12-17/h15-19H,1-14H2,(H,21,22)/t15-,16-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -7.93468  SlogP: 5.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298712  Sterimol/B1: 2.67522  Sterimol/B2: 3.79625  Sterimol/B3: 4.21604
  Sterimol/B4: 8.33986  Sterimol/L: 11.9873 
 
 Surface and Volume Properties
  Accessible surface: 496.946  Positive charged surface: 388.365  Negative charged surface: 108.581  Volume: 328.5
  Hydrophobic surface: 422.228  Hydrophilic surface: 74.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03925648
SIAL-ZINC04795332