MMsINC Database Search


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MMsINC code: MMs00056478

Type: Ionized
Formula: C₁₆H₁₃O₅-

SMILES:

O(C(C(=O)[O-])c1ccccc1)c1cc(ccc1OC)C=O

InChI:

InChI=1/C16H14O5/c1-20-13-8-7-11(10-17)9-14(13)21-15(16(18)19)12-5-3-2-4-6-12/h2-10,15H,1H3,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5503 kcal/mol

Physical Properties
Molecular Weight: 285.275 g/mol	logS: -3.51594	SlogP: 1.4732	Reactive groups: 1

Topological Properties
Globularity: 0.0583515	Sterimol/B1: 2.35145	Sterimol/B2: 2.91591	Sterimol/B3: 4.50713
Sterimol/B4: 8.61882	Sterimol/L: 14.2843

Surface and Volume Properties
Accessible surface: 511.817	Positive charged surface: 296.028	Negative charged surface: 215.789	Volume: 266.375
Hydrophobic surface: 375.185	Hydrophilic surface: 136.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00056477
APOLLO-ZINC03884169