MMsINC Database Search


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MMsINC code: MMs02546671

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(c1ccccc1C(=O)CC(OCC)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8047 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.0898	SlogP: 3.6148	Reactive groups: 1

Topological Properties
Globularity: 0.0445438	Sterimol/B1: 3.06878	Sterimol/B2: 3.61967	Sterimol/B3: 3.62848
Sterimol/B4: 6.89472	Sterimol/L: 17.2944

Surface and Volume Properties
Accessible surface: 553.02	Positive charged surface: 343.09	Negative charged surface: 209.93	Volume: 279.375
Hydrophobic surface: 461.821	Hydrophilic surface: 91.199

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.