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PUBCHEM-ZINC02575089

 MMsINC code: MMs02903480
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(C)C)C(=O)C(CCCC)CC
InChI:   InChI=1/C11H22O2/c1-5-7-8-10(6-2)11(12)13-9(3)4/h9-10H,5-8H2,1-4H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.12491  SlogP: 3.1544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813045  Sterimol/B1: 3.27774  Sterimol/B2: 3.49398  Sterimol/B3: 3.63121
  Sterimol/B4: 4.95384  Sterimol/L: 14.4387 
 
 Surface and Volume Properties
  Accessible surface: 448.15  Positive charged surface: 329.16  Negative charged surface: 118.989  Volume: 215
  Hydrophobic surface: 339.874  Hydrophilic surface: 108.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.