MMsINC Database Search


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MMsINC code: MMs02322287

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8856 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.49384	SlogP: 3.4828	Reactive groups: 0

Topological Properties
Globularity: 0.207365	Sterimol/B1: 3.08634	Sterimol/B2: 3.64311	Sterimol/B3: 5.32696
Sterimol/B4: 7.768	Sterimol/L: 11.5378

Surface and Volume Properties
Accessible surface: 512.377	Positive charged surface: 299.472	Negative charged surface: 212.905	Volume: 268
Hydrophobic surface: 430.264	Hydrophilic surface: 82.113

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.