MMsINC Database Search


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MMsINC code: MMs02698022

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

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

InChI:

InChI=1/C17H16O4/c1-12(18)14-7-9-16(10-8-14)21-11-13-3-5-15(6-4-13)17(19)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)=78.1873 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.89716	SlogP: 3.5212	Reactive groups: 0

Topological Properties
Globularity: 0.0379645	Sterimol/B1: 2.33871	Sterimol/B2: 3.17666	Sterimol/B3: 4.1524
Sterimol/B4: 4.85876	Sterimol/L: 19.36

Surface and Volume Properties
Accessible surface: 558.106	Positive charged surface: 338.892	Negative charged surface: 219.214	Volume: 277.625
Hydrophobic surface: 467.897	Hydrophilic surface: 90.209

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.