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NCID-ZINC01651887

 MMsINC code: MMs02291176
Type: Ionized
Formula: C13H23O4-
SMILES:   O(C(=O)CCCCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C13H24O4/c1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h2-11H2,1H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.27416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.323 g/mol  logS: -3.5137  SlogP: 1.8103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0164728  Sterimol/B1: 2.38567  Sterimol/B2: 2.3859  Sterimol/B3: 3.14842
  Sterimol/B4: 3.40122  Sterimol/L: 21.3888 
 
 Surface and Volume Properties
  Accessible surface: 557.568  Positive charged surface: 417.071  Negative charged surface: 140.496  Volume: 257.25
  Hydrophobic surface: 414.383  Hydrophilic surface: 143.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02291175
NCID-ZINC01651887