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NANOSIN-ZINC02525464

 MMsINC code: MMs02202275
Type: Neutral
Formula: C15H26O
SMILES:   O=C1CCC(CC1)C1CCC(CC1)CCC
InChI:   InChI=1/C15H26O/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h12-14H,2-11H2,1H3/t12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -5.28827  SlogP: 4.3522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154509  Sterimol/B1: 2.26669  Sterimol/B2: 2.43481  Sterimol/B3: 5.26298
  Sterimol/B4: 5.8904  Sterimol/L: 14.025 
 
 Surface and Volume Properties
  Accessible surface: 463.433  Positive charged surface: 345.907  Negative charged surface: 117.526  Volume: 253.375
  Hydrophobic surface: 396.402  Hydrophilic surface: 67.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.