MMsINC Database Search


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MMsINC code: MMs03470478

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

OC(=O)C(=O)\C=C(/O)\C=C(/O)\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H14O5/c19-15(11-17(21)18(22)23)10-16(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,19-20H,(H,22,23)/b15-11-,16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0063 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.47181	SlogP: 3.3481	Reactive groups: 1

Topological Properties
Globularity: 0.00139702	Sterimol/B1: 2.20948	Sterimol/B2: 2.29778	Sterimol/B3: 3.5253
Sterimol/B4: 5.16164	Sterimol/L: 19.6841

Surface and Volume Properties
Accessible surface: 546.252	Positive charged surface: 268.749	Negative charged surface: 266.382	Volume: 284.625
Hydrophobic surface: 358.82	Hydrophilic surface: 187.432

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03470481 PUBCHEM-ZINC05974769	MMs03470482 PUBCHEM-ZINC05974769	MMs03470479 PUBCHEM-ZINC05974769
MMs03470483 PUBCHEM-ZINC05974769	MMs03470480 PUBCHEM-ZINC05974769