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ENAMINE-ZINC00136271

 MMsINC code: MMs01225107
Type: Neutral
Formula: C12H18O4
SMILES:   O(C(=O)C12CC(CCC1)(CCC2)C(O)=O)C
InChI:   InChI=1/C12H18O4/c1-16-10(15)12-6-2-4-11(8-12,9(13)14)5-3-7-12/h2-8H2,1H3,(H,13,14)/t11-,12+

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Potential Energy
Epot(MMFF94)=44.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -1.5936  SlogP: 1.9747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250287  Sterimol/B1: 3.88299  Sterimol/B2: 3.88852  Sterimol/B3: 4.04327
  Sterimol/B4: 4.41307  Sterimol/L: 12.7618 
 
 Surface and Volume Properties
  Accessible surface: 413.628  Positive charged surface: 318.233  Negative charged surface: 95.3951  Volume: 214.5
  Hydrophobic surface: 307.853  Hydrophilic surface: 105.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01225108
ENAMINE-ZINC00136271