MMsINC Database Search


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MMsINC code: MMs03904990

Type: Ionized
Formula: C₈H₁₃O₅-

SMILES:

O(C(CC(=O)[O-])C)C(=O)CC(O)C

InChI:

InChI=1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.71648 kcal/mol

Physical Properties
Molecular Weight: 189.187 g/mol	logS: -0.47072	SlogP: -1.171	Reactive groups: 1

Topological Properties
Globularity: 0.0911248	Sterimol/B1: 2.56548	Sterimol/B2: 3.45633	Sterimol/B3: 4.26986
Sterimol/B4: 4.61251	Sterimol/L: 11.7924

Surface and Volume Properties
Accessible surface: 395.283	Positive charged surface: 243.925	Negative charged surface: 151.358	Volume: 174.625
Hydrophobic surface: 205.902	Hydrophilic surface: 189.381

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03904989
PUBCHEM-ZINC06929422