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PUBCHEM-ZINC05514044

 MMsINC code: MMs03293765
Type: Ionized
Formula: C12H19O4-
SMILES:   O(C(=O)C1CCCCC1C(=O)[O-])CCCC
InChI:   InChI=1/C12H20O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14)/p-1/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.94354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.28 g/mol  logS: -2.39498  SlogP: 0.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745973  Sterimol/B1: 3.08848  Sterimol/B2: 3.4481  Sterimol/B3: 4.11171
  Sterimol/B4: 5.28632  Sterimol/L: 14.2805 
 
 Surface and Volume Properties
  Accessible surface: 464.036  Positive charged surface: 334.456  Negative charged surface: 129.58  Volume: 225.375
  Hydrophobic surface: 349.963  Hydrophilic surface: 114.073
 
 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:


MMs03293764
PUBCHEM-ZINC05514044