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PUBCHEM-ZINC03650265

 MMsINC code: MMs03033781
Type: Neutral
Formula: C10H18O4
SMILES:   OC(=O)C(CCCC(CC(O)=O)C)C
InChI:   InChI=1/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=10.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.49703  SlogP: 1.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797981  Sterimol/B1: 2.2149  Sterimol/B2: 2.59509  Sterimol/B3: 4.30251
  Sterimol/B4: 4.72712  Sterimol/L: 15.2203 
 
 Surface and Volume Properties
  Accessible surface: 434.144  Positive charged surface: 294.444  Negative charged surface: 139.7  Volume: 201.875
  Hydrophobic surface: 212.223  Hydrophilic surface: 221.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03033782
PUBCHEM-ZINC03650265