MMsINC Database Search


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MMsINC code: MMs00054863

Type: Ionized
Formula: C₁₄H₉O₃-

SMILES:

O=C([O-])c1cc(ccc1)-c1ccccc1C=O

InChI:

InChI=1/C14H10O3/c15-9-12-4-1-2-7-13(12)10-5-3-6-11(8-10)14(16)17/h1-9H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.482 kcal/mol

Physical Properties
Molecular Weight: 225.223 g/mol	logS: -4.04722	SlogP: 1.5296	Reactive groups: 1

Topological Properties
Globularity: 0.196835	Sterimol/B1: 3.37752	Sterimol/B2: 4.08364	Sterimol/B3: 4.25609
Sterimol/B4: 5.24678	Sterimol/L: 13.0737

Surface and Volume Properties
Accessible surface: 422.042	Positive charged surface: 206.238	Negative charged surface: 215.061	Volume: 212.5
Hydrophobic surface: 276.174	Hydrophilic surface: 145.868

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:

MMs00054862
APOLLO-ZINC02574082