MMsINC Database Search


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MMsINC code: MMs02192774

Type: Ionized
Formula: C₁₂H₇O₄-

SMILES:

Oc1c(cc2c(cccc2)c1C=O)C(=O)[O-]

InChI:

InChI=1/C12H8O4/c13-6-10-8-4-2-1-3-7(8)5-9(11(10)14)12(15)16/h1-6,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5557 kcal/mol

Physical Properties
Molecular Weight: 215.184 g/mol	logS: -3.13677	SlogP: 0.7214	Reactive groups: 1

Topological Properties
Globularity: 1.82834e-07	Sterimol/B1: 2.09708	Sterimol/B2: 2.09779	Sterimol/B3: 3.43244
Sterimol/B4: 6.33743	Sterimol/L: 11.5826

Surface and Volume Properties
Accessible surface: 374.041	Positive charged surface: 174.422	Negative charged surface: 189.238	Volume: 187.25
Hydrophobic surface: 213.143	Hydrophilic surface: 160.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02192773
NANOSIN-ZINC00478303