MMsINC Database Search


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MMsINC code: MMs01737793

Type: Ionized
Formula: C₁₇H₁₁O₄-

SMILES:

O1c2c(C=C(c3ccc(cc3)C(=O)[O-])C1=O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3153 kcal/mol

Physical Properties
Molecular Weight: 279.271 g/mol	logS: -5.25226	SlogP: 1.81812	Reactive groups: 0

Topological Properties
Globularity: 0.0393585	Sterimol/B1: 2.47543	Sterimol/B2: 2.68703	Sterimol/B3: 3.61757
Sterimol/B4: 6.38982	Sterimol/L: 16.2364

Surface and Volume Properties
Accessible surface: 500.979	Positive charged surface: 244.792	Negative charged surface: 256.187	Volume: 260.375
Hydrophobic surface: 353.717	Hydrophilic surface: 147.262

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:

MMs01737792
IBS-ZINC00489326