MMsINC Database Search


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MMsINC code: MMs03232023

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

OC(C(=O)C(O)(C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-16(2,19)15(18)17(20,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,19-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.383 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.70703	SlogP: 2.574	Reactive groups: 0

Topological Properties
Globularity: 0.325661	Sterimol/B1: 2.61977	Sterimol/B2: 3.52838	Sterimol/B3: 5.07805
Sterimol/B4: 7.80568	Sterimol/L: 12.2877

Surface and Volume Properties
Accessible surface: 492.067	Positive charged surface: 288.787	Negative charged surface: 203.28	Volume: 271.25
Hydrophobic surface: 396.382	Hydrophilic surface: 95.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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.