MMsINC Database Search


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MMsINC code: MMs00839908

Type: Ionized
Formula: C₁₇H₁₇O₆-

SMILES:

O(CC(O)COc1ccc(OC)cc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H18O6/c1-21-14-6-8-16(9-7-14)23-11-13(18)10-22-15-4-2-12(3-5-15)17(19)20/h2-9,13,18H,10-11H2,1H3,(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9761 kcal/mol

Physical Properties
Molecular Weight: 317.317 g/mol	logS: -3.35767	SlogP: 0.8774	Reactive groups: 0

Topological Properties
Globularity: 0.0105948	Sterimol/B1: 2.51236	Sterimol/B2: 2.83082	Sterimol/B3: 3.09544
Sterimol/B4: 5.77656	Sterimol/L: 21.071

Surface and Volume Properties
Accessible surface: 592.619	Positive charged surface: 360.909	Negative charged surface: 231.71	Volume: 297.25
Hydrophobic surface: 445.89	Hydrophilic surface: 146.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs00839907
CHEMDIV-ZINC00207866