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IBS-ZINC03074793

 MMsINC code: MMs01870434
Type: Neutral
Formula: C11H22O2
SMILES:   OC(=O)CCCCCC(CCC)C
InChI:   InChI=1/C11H22O2/c1-3-7-10(2)8-5-4-6-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=4.70002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.91727  SlogP: 3.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392288  Sterimol/B1: 2.46837  Sterimol/B2: 2.88481  Sterimol/B3: 3.21198
  Sterimol/B4: 4.28689  Sterimol/L: 16.8671 
 
 Surface and Volume Properties
  Accessible surface: 461.111  Positive charged surface: 343.118  Negative charged surface: 117.993  Volume: 212.375
  Hydrophobic surface: 318.606  Hydrophilic surface: 142.505
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01870435
IBS-ZINC03074793