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ACROSORGANICS-ZINC02168567

 MMsINC code: MMs00013087
Type: Neutral
Formula: C11H22O3
SMILES:   OC(=O)CCCCCCCCCCO
InChI:   InChI=1/C11H22O3/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h12H,1-10H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.15385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.44717  SlogP: 2.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220445  Sterimol/B1: 2.12626  Sterimol/B2: 2.37501  Sterimol/B3: 2.37584
  Sterimol/B4: 3.80474  Sterimol/L: 19.0643 
 
 Surface and Volume Properties
  Accessible surface: 485.547  Positive charged surface: 378.888  Negative charged surface: 106.659  Volume: 219
  Hydrophobic surface: 333.069  Hydrophilic surface: 152.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00013088
ACROSORGANICS-ZINC02168567