MMsINC Database Search


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MMsINC code: MMs03226683

Type: Ionized
Formula: C₁₈H₁₃O₅-

SMILES:

O1c2cc(OC(C(=O)[O-])C)ccc2C=C(c2ccccc2)C1=O

InChI:

InChI=1/C18H14O5/c1-11(17(19)20)22-14-8-7-13-9-15(12-5-3-2-4-6-12)18(21)23-16(13)10-14/h2-11H,1H3,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5315 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -5.18237	SlogP: 1.6634	Reactive groups: 0

Topological Properties
Globularity: 0.0379225	Sterimol/B1: 2.42372	Sterimol/B2: 2.76153	Sterimol/B3: 4.16528
Sterimol/B4: 5.62563	Sterimol/L: 18.1166

Surface and Volume Properties
Accessible surface: 548.904	Positive charged surface: 282.287	Negative charged surface: 266.617	Volume: 283.125
Hydrophobic surface: 382.554	Hydrophilic surface: 166.35

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:

MMs03226682
PUBCHEM-ZINC05234689