MMsINC Database Search


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MMsINC code: MMs02313526

Type: Ionized
Formula: C₁₃H₁₁O₃-

SMILES:

OC(C(=O)[O-])(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H12O3/c1-13(16,12(14)15)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,16H,1H3,(H,14,15)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4699 kcal/mol

Physical Properties
Molecular Weight: 215.228 g/mol	logS: -3.61728	SlogP: 1.1087	Reactive groups: 0

Topological Properties
Globularity: 0.128716	Sterimol/B1: 2.39751	Sterimol/B2: 3.68558	Sterimol/B3: 5.18302
Sterimol/B4: 6.28983	Sterimol/L: 10.5327

Surface and Volume Properties
Accessible surface: 400.189	Positive charged surface: 194.592	Negative charged surface: 194.484	Volume: 204.125
Hydrophobic surface: 289.226	Hydrophilic surface: 110.963

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

search links for this molecule:

Parent related molecule:

MMs02313525
NCID-ZINC01678881