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NCID-ZINC01627002

 MMsINC code: MMs02273338
Type: Ionized
Formula: C11H17O4-
SMILES:   O(C(=O)C1CC(CC(=O)[O-])C1(C)C)CC
InChI:   InChI=1/C11H18O4/c1-4-15-10(14)8-5-7(6-9(12)13)11(8,2)3/h7-8H,4-6H2,1-3H3,(H,12,13)/p-1/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=17.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.253 g/mol  logS: -1.87976  SlogP: 0.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145978  Sterimol/B1: 3.44992  Sterimol/B2: 3.5936  Sterimol/B3: 4.18353
  Sterimol/B4: 5.70109  Sterimol/L: 12.8984 
 
 Surface and Volume Properties
  Accessible surface: 439.177  Positive charged surface: 234.707  Negative charged surface: 150.207  Volume: 213.375
  Hydrophobic surface: 263.685  Hydrophilic surface: 175.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
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Parent related molecule:


MMs02273337
NCID-ZINC01627002