MMsINC Database Search


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MMsINC code: MMs00844508

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O(C(=O)C)c1cc(OC(=O)C)ccc1C(=O)c1ccccc1

InChI:

InChI=1/C17H14O5/c1-11(18)21-14-8-9-15(16(10-14)22-12(2)19)17(20)13-6-4-3-5-7-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4825 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.16473	SlogP: 2.7682	Reactive groups: 0

Topological Properties
Globularity: 0.10621	Sterimol/B1: 3.48752	Sterimol/B2: 3.68328	Sterimol/B3: 4.66148
Sterimol/B4: 6.41559	Sterimol/L: 15.7863

Surface and Volume Properties
Accessible surface: 547.499	Positive charged surface: 290.864	Negative charged surface: 256.635	Volume: 279
Hydrophobic surface: 446.228	Hydrophilic surface: 101.271

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

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Ions/Tautomers related molecules: no related molecules available.