MMsINC Database Search


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MMsINC code: MMs01975862

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(=O)c1cc(ccc1)C)c1ccc(cc1C(=O)C)C

InChI:

InChI=1/C17H16O3/c1-11-5-4-6-14(9-11)17(19)20-16-8-7-12(2)10-15(16)13(3)18/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0147 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.75905	SlogP: 3.72524	Reactive groups: 0

Topological Properties
Globularity: 0.0911785	Sterimol/B1: 2.37528	Sterimol/B2: 4.43743	Sterimol/B3: 5.47327
Sterimol/B4: 5.96546	Sterimol/L: 15.5245

Surface and Volume Properties
Accessible surface: 518.813	Positive charged surface: 301.132	Negative charged surface: 217.681	Volume: 271
Hydrophobic surface: 470.017	Hydrophilic surface: 48.796

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.