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MMsINC code: MMs00056477

Type: Neutral
Formula: C₁₆H₁₄O₅

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)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8854 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -3.25549	SlogP: 2.8079	Reactive groups: 1

Topological Properties
Globularity: 0.089545	Sterimol/B1: 2.47904	Sterimol/B2: 3.3635	Sterimol/B3: 4.13842
Sterimol/B4: 8.59272	Sterimol/L: 13.7517

Surface and Volume Properties
Accessible surface: 516.35	Positive charged surface: 319.418	Negative charged surface: 196.932	Volume: 265.125
Hydrophobic surface: 368.176	Hydrophilic surface: 148.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00056478
APOLLO-ZINC03884169