MMsINC Database Search


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MMsINC code: MMs00839732

Type: Ionized
Formula: C₁₇H₁₅O₅-

SMILES:

O1c2cc(ccc2OC1)C(CC(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C17H16O5/c1-20-13-5-2-11(3-6-13)14(9-17(18)19)12-4-7-15-16(8-12)22-10-21-15/h2-8,14H,9-10H2,1H3,(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9315 kcal/mol

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

Topological Properties
Globularity: 0.120922	Sterimol/B1: 2.37372	Sterimol/B2: 3.52373	Sterimol/B3: 4.40116
Sterimol/B4: 8.41933	Sterimol/L: 15.5702

Surface and Volume Properties
Accessible surface: 529.623	Positive charged surface: 334.069	Negative charged surface: 195.554	Volume: 277.5
Hydrophobic surface: 380.588	Hydrophilic surface: 149.035

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:

MMs00839731
CHEMDIV-ZINC00206553