MMsINC Database Search


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MMsINC code: MMs00559713

Type: Ionized
Formula: C₁₃H₇O₃-

SMILES:

o1c2c(cc(cc2)C(=O)[O-])c2c1cccc2

InChI:

InChI=1/C13H8O3/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0157 kcal/mol

Physical Properties
Molecular Weight: 211.196 g/mol	logS: -4.90674	SlogP: 1.9495	Reactive groups: 0

Topological Properties
Globularity: 1.12e-08	Sterimol/B1: 2.09711	Sterimol/B2: 2.09771	Sterimol/B3: 3.04831
Sterimol/B4: 5.70038	Sterimol/L: 13.3545

Surface and Volume Properties
Accessible surface: 393.54	Positive charged surface: 173.31	Negative charged surface: 209.373	Volume: 192.375
Hydrophobic surface: 293.928	Hydrophilic surface: 99.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00559712
CHEMBLOCK-ZINC04582883