MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02310713

Type: Ionized
Formula: C₁₈H₁₃O₃-

SMILES:

OC(C(=O)[O-])(c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C18H14O3/c19-17(20)18(21,14-9-2-1-3-10-14)16-12-6-8-13-7-4-5-11-15(13)16/h1-12,21H,(H,19,20)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9655 kcal/mol

Physical Properties
Molecular Weight: 277.299 g/mol	logS: -5.05797	SlogP: 2.1371	Reactive groups: 0

Topological Properties
Globularity: 0.245936	Sterimol/B1: 3.2722	Sterimol/B2: 3.65253	Sterimol/B3: 5.32458
Sterimol/B4: 6.31546	Sterimol/L: 11.9331

Surface and Volume Properties
Accessible surface: 482.409	Positive charged surface: 231.123	Negative charged surface: 242.796	Volume: 267.375
Hydrophobic surface: 393.906	Hydrophilic surface: 88.503

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:

MMs02310712
NCID-ZINC01675358