MMsINC Database Search


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MMsINC code: MMs02544778

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1C=O)C(C)C

InChI:

InChI=1/C17H16O3/c1-12(2)20-17(19)14-9-7-13(8-10-14)16-6-4-3-5-15(16)11-18/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7981 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.85352	SlogP: 3.7313	Reactive groups: 1

Topological Properties
Globularity: 0.037511	Sterimol/B1: 2.45686	Sterimol/B2: 2.93338	Sterimol/B3: 4.03445
Sterimol/B4: 5.8127	Sterimol/L: 16.4773

Surface and Volume Properties
Accessible surface: 521.423	Positive charged surface: 298.937	Negative charged surface: 218.371	Volume: 270
Hydrophobic surface: 391.748	Hydrophilic surface: 129.675

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.