MMsINC Database Search


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MMsINC code: MMs00056454

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C(C(OC)=O)c1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H16O4/c1-12(18)13-8-10-15(11-9-13)21-16(17(19)20-2)14-6-4-3-5-7-14/h3-11,16H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2381 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.9236	SlogP: 3.2778	Reactive groups: 0

Topological Properties
Globularity: 0.0860537	Sterimol/B1: 3.24514	Sterimol/B2: 3.42044	Sterimol/B3: 3.84768
Sterimol/B4: 6.37224	Sterimol/L: 16.0398

Surface and Volume Properties
Accessible surface: 539.17	Positive charged surface: 323.527	Negative charged surface: 215.643	Volume: 277
Hydrophobic surface: 472.848	Hydrophilic surface: 66.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.