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NCID-ZINC01648225

 MMsINC code: MMs02288452
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)CCCCC1CCCC1
InChI:   InChI=1/C10H18O2/c11-10(12)8-4-3-7-9-5-1-2-6-9/h9H,1-8H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -3.30001  SlogP: 2.8216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569135  Sterimol/B1: 2.27978  Sterimol/B2: 2.68491  Sterimol/B3: 3.17894
  Sterimol/B4: 4.5884  Sterimol/L: 14.1064 
 
 Surface and Volume Properties
  Accessible surface: 404.749  Positive charged surface: 309.681  Negative charged surface: 95.0687  Volume: 185.875
  Hydrophobic surface: 305.412  Hydrophilic surface: 99.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02288453
NCID-ZINC01648225