MMsINC Database Search


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MMsINC code: MMs02686735

Type: Ionized
Formula: C₁₃H₉O₃-

SMILES:

o1cccc1\C=C(\C(=O)[O-])/c1ccccc1

InChI:

InChI=1/C13H10O3/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-9H,(H,14,15)/p-1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6405 kcal/mol

Physical Properties
Molecular Weight: 213.212 g/mol	logS: -3.64961	SlogP: 1.5701	Reactive groups: 0

Topological Properties
Globularity: 0.0770825	Sterimol/B1: 2.89271	Sterimol/B2: 3.24548	Sterimol/B3: 4.05224
Sterimol/B4: 4.93515	Sterimol/L: 13.7483

Surface and Volume Properties
Accessible surface: 428.156	Positive charged surface: 193.621	Negative charged surface: 234.536	Volume: 205.125
Hydrophobic surface: 353.387	Hydrophilic surface: 74.769

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:

MMs02686734
PUBCHEM-ZINC00453508