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NCID-ZINC01709103

 MMsINC code: MMs02336760
Type: Ionized
Formula: C11H17O4-
SMILES:   O1C2C(OC1(CC(=O)[O-])C)CCCCC2
InChI:   InChI=1/C11H18O4/c1-11(7-10(12)13)14-8-5-3-2-4-6-9(8)15-11/h8-9H,2-7H2,1H3,(H,12,13)/p-1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.253 g/mol  logS: -2.01718  SlogP: 0.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185908  Sterimol/B1: 2.30354  Sterimol/B2: 3.40017  Sterimol/B3: 4.69942
  Sterimol/B4: 4.86379  Sterimol/L: 12.2397 
 
 Surface and Volume Properties
  Accessible surface: 409.292  Positive charged surface: 278.352  Negative charged surface: 130.94  Volume: 204.75
  Hydrophobic surface: 291.204  Hydrophilic surface: 118.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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
  search links for this molecule:  
   
Parent related molecule:


MMs02336759
NCID-ZINC01709103