MMsINC Database Search


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MMsINC code: MMs00817659

Type: Ionized
Formula: C₂₁H₁₃O₅-

SMILES:

O1c2cc(OC(C(=O)[O-])c3ccccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C21H14O5/c22-20(23)19(13-6-2-1-3-7-13)25-14-10-11-16-15-8-4-5-9-17(15)21(24)26-18(16)12-14/h1-12,19H,(H,22,23)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.728 kcal/mol

Physical Properties
Molecular Weight: 345.33 g/mol	logS: -6.76613	SlogP: 2.8517	Reactive groups: 0

Topological Properties
Globularity: 0.0368913	Sterimol/B1: 2.77156	Sterimol/B2: 3.56933	Sterimol/B3: 5.37687
Sterimol/B4: 5.51232	Sterimol/L: 18.3528

Surface and Volume Properties
Accessible surface: 578.712	Positive charged surface: 266.852	Negative charged surface: 300.721	Volume: 315.125
Hydrophobic surface: 444.628	Hydrophilic surface: 134.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00817658
CHEMBRIDGE-ZINC04980059