MMsINC Database Search


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MMsINC code: MMs02219027

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

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

InChI:

InChI=1/C16H16O3/c1-16(19,13-10-6-3-7-11-13)14(15(17)18)12-8-4-2-5-9-12/h2-11,14,19H,1H3,(H,17,18)/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4479 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.18288	SlogP: 3.074	Reactive groups: 0

Topological Properties
Globularity: 0.354503	Sterimol/B1: 2.0056	Sterimol/B2: 3.54558	Sterimol/B3: 3.94985
Sterimol/B4: 8.82843	Sterimol/L: 11.5074

Surface and Volume Properties
Accessible surface: 457.669	Positive charged surface: 263.328	Negative charged surface: 194.34	Volume: 251.75
Hydrophobic surface: 346.929	Hydrophilic surface: 110.74

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

MMs02219028
NCID-ZINC01555272