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PUBCHEM-ZINC05842540

 MMsINC code: MMs03411593
Type: Ionized
Formula: C13H21O4-
SMILES:   O(C1CCCCC1C(=O)[O-])C1CCCCC1O
InChI:   InChI=1/C13H22O4/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h9-12,14H,1-8H2,(H,15,16)/p-1/t9-,10+,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=26.1964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.307 g/mol  logS: -1.7687  SlogP: 0.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189138  Sterimol/B1: 3.14941  Sterimol/B2: 3.87669  Sterimol/B3: 4.9382
  Sterimol/B4: 5.17659  Sterimol/L: 12.4846 
 
 Surface and Volume Properties
  Accessible surface: 436.272  Positive charged surface: 313.308  Negative charged surface: 122.965  Volume: 238.5
  Hydrophobic surface: 340.593  Hydrophilic surface: 95.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03411592
PUBCHEM-ZINC05842540