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MMsINC code: MMs02235571

Type: Ionized
Formula: C₁₅H₁₂O₄-2

SMILES:

O=C([O-])C(Cc1c2c(ccc1)cccc2)(C(=O)[O-])C

InChI:

InChI=1/C15H14O4/c1-15(13(16)17,14(18)19)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3406 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.76862	SlogP: -0.11163	Reactive groups: 0

Topological Properties
Globularity: 0.128544	Sterimol/B1: 2.45564	Sterimol/B2: 3.65354	Sterimol/B3: 4.67885
Sterimol/B4: 6.39522	Sterimol/L: 12.2436

Surface and Volume Properties
Accessible surface: 435.151	Positive charged surface: 191.226	Negative charged surface: 237.059	Volume: 238.25
Hydrophobic surface: 288.679	Hydrophilic surface: 146.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02235570
NCID-ZINC01577308