MMsINC Database Search


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MMsINC code: MMs03426490

Type: Ionized
Formula: C₁₇H₁₅O₅-

SMILES:

O1c2cc(ccc2OC1)C(CC(=O)[O-])c1ccccc1OC

InChI:

InChI=1/C17H16O5/c1-20-14-5-3-2-4-12(14)13(9-17(18)19)11-6-7-15-16(8-11)22-10-21-15/h2-8,13H,9-10H2,1H3,(H,18,19)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6969 kcal/mol

Physical Properties
Molecular Weight: 299.302 g/mol	logS: -3.20606	SlogP: 1.6958	Reactive groups: 0

Topological Properties
Globularity: 0.293777	Sterimol/B1: 2.51153	Sterimol/B2: 3.04059	Sterimol/B3: 6.86792
Sterimol/B4: 7.89346	Sterimol/L: 12.39

Surface and Volume Properties
Accessible surface: 522.601	Positive charged surface: 323.759	Negative charged surface: 198.842	Volume: 279.625
Hydrophobic surface: 381.787	Hydrophilic surface: 140.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03426489
PUBCHEM-ZINC05880638