MMsINC Database Search


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MMsINC code: MMs02307975

Type: Ionized
Formula: C₁₄H₁₆O₆-2

SMILES:

O(C)c1cc(ccc1OC)CC(C(C(=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C14H18O6/c1-8(12(13(15)16)14(17)18)6-9-4-5-10(19-2)11(7-9)20-3/h4-5,7-8,12H,6H2,1-3H3,(H,15,16)(H,17,18)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0795 kcal/mol

Physical Properties
Molecular Weight: 280.276 g/mol	logS: -2.82017	SlogP: -1.00163	Reactive groups: 0

Topological Properties
Globularity: 0.0905403	Sterimol/B1: 2.39467	Sterimol/B2: 4.1086	Sterimol/B3: 4.71025
Sterimol/B4: 5.27854	Sterimol/L: 14.53

Surface and Volume Properties
Accessible surface: 499.773	Positive charged surface: 308.379	Negative charged surface: 191.393	Volume: 259.625
Hydrophobic surface: 323.347	Hydrophilic surface: 176.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02307974
NCID-ZINC01671874