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MMsINC code: MMs02308710

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

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

InChI:

InChI=1/C16H16O3/c1-16(15(18)19,13-10-6-3-7-11-13)14(17)12-8-4-2-5-9-12/h2-11,14,17H,1H3,(H,18,19)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7727 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.05744	SlogP: 2.858	Reactive groups: 0

Topological Properties
Globularity: 0.17092	Sterimol/B1: 2.39624	Sterimol/B2: 2.61682	Sterimol/B3: 5.40293
Sterimol/B4: 5.67268	Sterimol/L: 14.242

Surface and Volume Properties
Accessible surface: 457.39	Positive charged surface: 248.945	Negative charged surface: 208.445	Volume: 250.75
Hydrophobic surface: 352.247	Hydrophilic surface: 105.143

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02308711
NCID-ZINC01672677