MMsINC Database Search


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MMsINC code: MMs01976321

Type: Ionized
Formula: C₁₆H₁₁O₆-

SMILES:

O1c2c(cccc2)C(=O)C(OC(C(=O)[O-])C)=C1c1occc1

InChI:

InChI=1/C16H12O6/c1-9(16(18)19)21-15-13(17)10-5-2-3-6-11(10)22-14(15)12-7-4-8-20-12/h2-9H,1H3,(H,18,19)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9835 kcal/mol

Physical Properties
Molecular Weight: 299.258 g/mol	logS: -4.96997	SlogP: 1.3785	Reactive groups: 1

Topological Properties
Globularity: 0.0655472	Sterimol/B1: 2.16382	Sterimol/B2: 2.7171	Sterimol/B3: 4.334
Sterimol/B4: 8.96546	Sterimol/L: 12.8172

Surface and Volume Properties
Accessible surface: 500.819	Positive charged surface: 259.554	Negative charged surface: 241.265	Volume: 263.5
Hydrophobic surface: 376.244	Hydrophilic surface: 124.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01976320
IFLAB-ZINC00151193