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MMsINC code: MMs02251701

Type: Ionized
Formula: C₁₄H₁₀O₄-2

SMILES:

O=C([O-])c1cc(c2c(cc(cc2)C)c1C(=O)[O-])C

InChI:

InChI=1/C14H12O4/c1-7-3-4-9-8(2)6-11(13(15)16)12(14(17)18)10(9)5-7/h3-6H,1-2H3,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4525 kcal/mol

Physical Properties
Molecular Weight: 242.23 g/mol	logS: -4.6703	SlogP: 0.18364	Reactive groups: 0

Topological Properties
Globularity: 0.0363133	Sterimol/B1: 2.78241	Sterimol/B2: 2.92646	Sterimol/B3: 4.6373
Sterimol/B4: 5.4687	Sterimol/L: 12.4353

Surface and Volume Properties
Accessible surface: 434.305	Positive charged surface: 176.5	Negative charged surface: 247.452	Volume: 222
Hydrophobic surface: 280.406	Hydrophilic surface: 153.899

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:

MMs02251700
NCID-ZINC01597955