MMsINC Database Search


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MMsINC code: MMs02183042

Type: Ionized
Formula: C₁₃H₇O₃-

SMILES:

o1c2c(c3c1cccc3)cccc2C(=O)[O-]

InChI:

InChI=1/C13H8O3/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/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)=41.1295 kcal/mol

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

Topological Properties
Globularity: 0.000937689	Sterimol/B1: 2.11219	Sterimol/B2: 2.11727	Sterimol/B3: 3.73996
Sterimol/B4: 5.5041	Sterimol/L: 12.1114

Surface and Volume Properties
Accessible surface: 393.485	Positive charged surface: 180.42	Negative charged surface: 202.329	Volume: 191.875
Hydrophobic surface: 301.431	Hydrophilic surface: 92.054

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:

MMs02183041
MDPI-ZINC03850975