MMsINC Database Search


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MMsINC code: MMs03339443

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

OC(=O)\C=C(\C(=C\c1cc2c(cc1)cccc2)\C(=O)[O-])/C

InChI:

InChI=1/C17H14O4/c1-11(8-16(18)19)15(17(20)21)10-12-6-7-13-4-2-3-5-14(13)9-12/h2-10H,1H3,(H,18,19)(H,20,21)/p-1/b11-8-,15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3022 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -4.84008	SlogP: 2.004	Reactive groups: 0

Topological Properties
Globularity: 0.200451	Sterimol/B1: 2.14492	Sterimol/B2: 3.27005	Sterimol/B3: 5.54047
Sterimol/B4: 6.74569	Sterimol/L: 13.9207

Surface and Volume Properties
Accessible surface: 488.988	Positive charged surface: 245.982	Negative charged surface: 232.534	Volume: 268.375
Hydrophobic surface: 332.334	Hydrophilic surface: 156.654

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

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Parent related molecule:

MMs03339442
PUBCHEM-ZINC05663244