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ACROSORGANICS-ZINC02040174

 MMsINC code: MMs00012671
Type: Neutral
Formula: C11H22O
SMILES:   O=C(CCCCC)CCCCC
InChI:   InChI=1/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.38996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -3.43147  SlogP: 3.7161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255423  Sterimol/B1: 2.37536  Sterimol/B2: 2.37541  Sterimol/B3: 2.57113
  Sterimol/B4: 3.24847  Sterimol/L: 17.189 
 
 Surface and Volume Properties
  Accessible surface: 458.32  Positive charged surface: 361.201  Negative charged surface: 97.1188  Volume: 209.875
  Hydrophobic surface: 384.079  Hydrophilic surface: 74.241
 
 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.