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CHEMSTAR-ZINC04181825

 MMsINC code: MMs01110823
Type: Neutral
Formula: C13H22O4
SMILES:   O(CC(C)C)C1C(CCCC1=O)CCC(O)=O
InChI:   InChI=1/C13H22O4/c1-9(2)8-17-13-10(6-7-12(15)16)4-3-5-11(13)14/h9-10,13H,3-8H2,1-2H3,(H,15,16)/t10-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=29.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.315 g/mol  logS: -1.38544  SlogP: 2.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131845  Sterimol/B1: 3.28422  Sterimol/B2: 3.44755  Sterimol/B3: 4.65315
  Sterimol/B4: 6.63914  Sterimol/L: 12.7848 
 
 Surface and Volume Properties
  Accessible surface: 479.006  Positive charged surface: 334.371  Negative charged surface: 144.635  Volume: 246.5
  Hydrophobic surface: 306.973  Hydrophilic surface: 172.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01110824
CHEMSTAR-ZINC04181825