MMsINC Database Search


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MMsINC code: MMs03547397

Type: Ionized
Formula: C₁₅H₉O₃-

SMILES:

Oc1cc2c(cc1C(=O)[O-])ccc1c2cccc1

InChI:

InChI=1/C15H10O3/c16-14-8-12-10(7-13(14)15(17)18)6-5-9-3-1-2-4-11(9)12/h1-8,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7997 kcal/mol

Physical Properties
Molecular Weight: 237.234 g/mol	logS: -5.00854	SlogP: 2.0621	Reactive groups: 0

Topological Properties
Globularity: 6.7448e-09	Sterimol/B1: 2.09734	Sterimol/B2: 2.09752	Sterimol/B3: 3.61984
Sterimol/B4: 5.14872	Sterimol/L: 13.6154

Surface and Volume Properties
Accessible surface: 414.767	Positive charged surface: 176.585	Negative charged surface: 217.307	Volume: 216.5
Hydrophobic surface: 299.793	Hydrophilic surface: 114.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03547396
PUBCHEM-ZINC06118373