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NCID-ZINC04536747

 MMsINC code: MMs02390467
Type: Ionized
Formula: C11H19O4-
SMILES:   O(C(C)C)C1CCCC(O)C1CC(=O)[O-]
InChI:   InChI=1/C11H20O4/c1-7(2)15-10-5-3-4-9(12)8(10)6-11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)/p-1/t8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=19.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.269 g/mol  logS: -1.15375  SlogP: 0.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238697  Sterimol/B1: 2.74051  Sterimol/B2: 4.32934  Sterimol/B3: 4.59042
  Sterimol/B4: 6.33222  Sterimol/L: 10.9894 
 
 Surface and Volume Properties
  Accessible surface: 410.541  Positive charged surface: 267.767  Negative charged surface: 142.774  Volume: 212.625
  Hydrophobic surface: 264.299  Hydrophilic surface: 146.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02390466
NCID-ZINC04536747