MMsINC Database Search


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MMsINC code: MMs01957943

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

OC(C(O)c1ccccc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H14O4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9,13-14,16-17H,(H,18,19)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5827 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -2.95111	SlogP: 1.0081	Reactive groups: 0

Topological Properties
Globularity: 0.0518713	Sterimol/B1: 3.44574	Sterimol/B2: 3.45307	Sterimol/B3: 3.61163
Sterimol/B4: 3.82184	Sterimol/L: 15.7837

Surface and Volume Properties
Accessible surface: 478.635	Positive charged surface: 241.354	Negative charged surface: 237.28	Volume: 244
Hydrophobic surface: 322.376	Hydrophilic surface: 156.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01957942
IBS-ZINC06624013