MMsINC Database Search


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MMsINC code: MMs03523710

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C(=O)c1ccc(cc1)C(OC)=O)Cc1ccc(cc1)C

InChI:

InChI=1/C17H16O4/c1-12-3-5-13(6-4-12)11-21-17(19)15-9-7-14(8-10-15)16(18)20-2/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9654 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.39016	SlogP: 3.40502	Reactive groups: 0

Topological Properties
Globularity: 0.0367227	Sterimol/B1: 2.8372	Sterimol/B2: 3.61777	Sterimol/B3: 3.61813
Sterimol/B4: 6.9749	Sterimol/L: 17.769

Surface and Volume Properties
Accessible surface: 563.728	Positive charged surface: 346.241	Negative charged surface: 217.486	Volume: 279.25
Hydrophobic surface: 480.37	Hydrophilic surface: 83.358

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