MMsINC Database Search


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MMsINC code: MMs00019376

Type: Ionized
Formula: C₁₇H₁₁O₄-

SMILES:

O1c2c(cccc2C(=O)[O-])C(=O)C(C)=C1c1ccccc1

InChI:

InChI=1/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7836 kcal/mol

Physical Properties
Molecular Weight: 279.271 g/mol	logS: -4.79529	SlogP: 2.0564	Reactive groups: 1

Topological Properties
Globularity: 0.0650194	Sterimol/B1: 2.1219	Sterimol/B2: 2.78636	Sterimol/B3: 3.70367
Sterimol/B4: 8.28838	Sterimol/L: 14.0442

Surface and Volume Properties
Accessible surface: 476.332	Positive charged surface: 241.93	Negative charged surface: 234.402	Volume: 258.625
Hydrophobic surface: 362.664	Hydrophilic surface: 113.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00019375
ALFAAESAR-ZINC00057646