MMsINC Database Search


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MMsINC code: MMs01370668

Type: Neutral
Formula: C₁₄H₁₁O₃-

SMILES:

OC(c1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H12O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13,15H,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5999 kcal/mol

Physical Properties
Molecular Weight: 227.239 g/mol	logS: -3.15365	SlogP: 1.2273	Reactive groups: 0

Topological Properties
Globularity: 0.20472	Sterimol/B1: 2.16531	Sterimol/B2: 3.53062	Sterimol/B3: 5.09134
Sterimol/B4: 5.17964	Sterimol/L: 12.0191

Surface and Volume Properties
Accessible surface: 424.283	Positive charged surface: 208.749	Negative charged surface: 215.534	Volume: 219.25
Hydrophobic surface: 317.551	Hydrophilic surface: 106.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs01370669
ENAMINE-ZINC03321973