MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00058869

Type: Ionized
Formula: C₁₅H₉O₄-

SMILES:

O=C1C2C(C=CC(=C2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C15H10O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7,11-12H,(H,18,19)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7011 kcal/mol

Physical Properties
Molecular Weight: 253.233 g/mol	logS: -3.08286	SlogP: 0.5441	Reactive groups: 0

Topological Properties
Globularity: 0.0207628	Sterimol/B1: 2.89793	Sterimol/B2: 2.99886	Sterimol/B3: 4.02713
Sterimol/B4: 4.73467	Sterimol/L: 14.1202

Surface and Volume Properties
Accessible surface: 431.514	Positive charged surface: 200.275	Negative charged surface: 231.239	Volume: 224.375
Hydrophobic surface: 244.88	Hydrophilic surface: 186.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00058868
APOLLO-ZINC04293789