MMsINC Database Search


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MMsINC code: MMs00044537

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccccc1)c1ccc(C(=O)C)c(O)c1C

InChI:

InChI=1/C16H16O3/c1-11-15(9-8-14(12(2)17)16(11)18)19-10-13-6-4-3-5-7-13/h3-9,18H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8429 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.31395	SlogP: 3.74862	Reactive groups: 0

Topological Properties
Globularity: 0.0591141	Sterimol/B1: 2.18653	Sterimol/B2: 3.49296	Sterimol/B3: 3.75771
Sterimol/B4: 6.46518	Sterimol/L: 15.8385

Surface and Volume Properties
Accessible surface: 500.076	Positive charged surface: 299.113	Negative charged surface: 200.963	Volume: 255.375
Hydrophobic surface: 425.346	Hydrophilic surface: 74.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.