MMsINC Database Search


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MMsINC code: MMs01734323

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

OC(CC(=O)[O-])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O3/c16-14(17)11-15(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,18H,11H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2696 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -3.06201	SlogP: 1.374	Reactive groups: 0

Topological Properties
Globularity: 0.288622	Sterimol/B1: 2.18467	Sterimol/B2: 3.47402	Sterimol/B3: 4.27573
Sterimol/B4: 7.34821	Sterimol/L: 11.7288

Surface and Volume Properties
Accessible surface: 446.74	Positive charged surface: 222.829	Negative charged surface: 223.911	Volume: 235
Hydrophobic surface: 350.227	Hydrophilic surface: 96.513

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:

MMs01734322
IBS-ZINC00280686