MMsINC Database Search


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MMsINC code: MMs01939949

Type: Ionized
Formula: C₁₆H₉O₄-

SMILES:

O1C=C(\C=C\C(=O)[O-])C(=O)c2c3c(ccc12)cccc3

InChI:

InChI=1/C16H10O4/c17-14(18)8-6-11-9-20-13-7-5-10-3-1-2-4-12(10)15(13)16(11)19/h1-9H,(H,17,18)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9364 kcal/mol

Physical Properties
Molecular Weight: 265.244 g/mol	logS: -5.13137	SlogP: 1.6049	Reactive groups: 1

Topological Properties
Globularity: 0.0107284	Sterimol/B1: 2.55139	Sterimol/B2: 2.56062	Sterimol/B3: 3.43003
Sterimol/B4: 6.40754	Sterimol/L: 15.4368

Surface and Volume Properties
Accessible surface: 464.682	Positive charged surface: 205.953	Negative charged surface: 248.524	Volume: 241
Hydrophobic surface: 325.485	Hydrophilic surface: 139.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01939948
IBS-ZINC05341139