MMsINC Database Search


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MMsINC code: MMs01277902

Type: Ionized
Formula: C₁₃H₉O₄-

SMILES:

o1c(ccc1C(=O)[O-])-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C13H10O4/c1-8(14)9-2-4-10(5-3-9)11-6-7-12(17-11)13(15)16/h2-7H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9526 kcal/mol

Physical Properties
Molecular Weight: 229.211 g/mol	logS: -4.07375	SlogP: 1.5127	Reactive groups: 0

Topological Properties
Globularity: 0.00501894	Sterimol/B1: 2.38519	Sterimol/B2: 2.38602	Sterimol/B3: 3.67525
Sterimol/B4: 4.52064	Sterimol/L: 15.4

Surface and Volume Properties
Accessible surface: 439.687	Positive charged surface: 201.605	Negative charged surface: 238.082	Volume: 212.125
Hydrophobic surface: 297.38	Hydrophilic surface: 142.307

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:

MMs01277901
ENAMINE-ZINC02654621