MMsINC Database Search


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MMsINC code: MMs00918173

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(=O)c1ccc(cc1)C)c1cc(ccc1C(=O)C)C

InChI:

InChI=1/C17H16O3/c1-11-4-7-14(8-5-11)17(19)20-16-10-12(2)6-9-15(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)=84.2478 kcal/mol

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

Topological Properties
Globularity: 0.0636253	Sterimol/B1: 3.40059	Sterimol/B2: 4.10011	Sterimol/B3: 4.77833
Sterimol/B4: 6.09317	Sterimol/L: 15.1032

Surface and Volume Properties
Accessible surface: 515.41	Positive charged surface: 299.873	Negative charged surface: 215.537	Volume: 268.25
Hydrophobic surface: 465.142	Hydrophilic surface: 50.268

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.