MMsINC Database Search


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MMsINC code: MMs02370223

Type: Ionized
Formula: C₁₇H₁₅O₅-

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)CC(=O)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9576 kcal/mol

Physical Properties
Molecular Weight: 299.302 g/mol	logS: -3.87621	SlogP: 1.40207	Reactive groups: 0

Topological Properties
Globularity: 0.0407934	Sterimol/B1: 2.08876	Sterimol/B2: 2.95426	Sterimol/B3: 3.3666
Sterimol/B4: 9.8157	Sterimol/L: 15.6507

Surface and Volume Properties
Accessible surface: 562.622	Positive charged surface: 330.44	Negative charged surface: 232.182	Volume: 283.25
Hydrophobic surface: 423.891	Hydrophilic surface: 138.731

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

search links for this molecule:

Parent related molecule:

MMs02370222
NCID-ZINC01767539