MMsINC Database Search


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MMsINC code: MMs01874774

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C17H16O3/c1-19-14-9-10-15(17(12-14)20-2)16(18)11-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1031 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.06427	SlogP: 3.5999	Reactive groups: 1

Topological Properties
Globularity: 0.00548301	Sterimol/B1: 1.969	Sterimol/B2: 2.37525	Sterimol/B3: 2.3763
Sterimol/B4: 8.75138	Sterimol/L: 15.8482

Surface and Volume Properties
Accessible surface: 527.105	Positive charged surface: 340.161	Negative charged surface: 186.944	Volume: 269.875
Hydrophobic surface: 483.067	Hydrophilic surface: 44.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.