MMsINC Database Search


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MMsINC code: MMs02546403

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(c1ccccc1C(=O)CC(OC)=O)c1ccccc1

InChI:

InChI=1/C16H14O4/c1-19-16(18)11-14(17)13-9-5-6-10-15(13)20-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9897 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.76259	SlogP: 3.2247	Reactive groups: 1

Topological Properties
Globularity: 0.058549	Sterimol/B1: 2.07591	Sterimol/B2: 3.62278	Sterimol/B3: 3.62468
Sterimol/B4: 7.6787	Sterimol/L: 16.2696

Surface and Volume Properties
Accessible surface: 514.288	Positive charged surface: 325.87	Negative charged surface: 188.418	Volume: 259.5
Hydrophobic surface: 445.978	Hydrophilic surface: 68.31

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.