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NANOSIN-ZINC02022830

 MMsINC code: MMs02201219
Type: Neutral
Formula: C18H34O2
SMILES:   OC(=O)CCC(CCCC1CCC(CC1)CCCC)C
InChI:   InChI=1/C18H34O2/c1-3-4-7-16-10-12-17(13-11-16)8-5-6-15(2)9-14-18(19)20/h15-17H,3-14H2,1-2H3,(H,19,20)/t15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.468 g/mol  logS: -7.42177  SlogP: 5.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069105  Sterimol/B1: 2.27422  Sterimol/B2: 3.34102  Sterimol/B3: 3.97491
  Sterimol/B4: 8.44336  Sterimol/L: 18.2838 
 
 Surface and Volume Properties
  Accessible surface: 595.674  Positive charged surface: 455.987  Negative charged surface: 139.687  Volume: 321
  Hydrophobic surface: 456.512  Hydrophilic surface: 139.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02201220
NANOSIN-ZINC02022830