MMsINC Database Search


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MMsINC code: MMs02388118

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1ccc(cc1)CC(OCc1ccccc1)=O

InChI:

InChI=1/C16H16O3/c1-18-15-9-7-13(8-10-15)11-16(17)19-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6034 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.64636	SlogP: 3.24747	Reactive groups: 1

Topological Properties
Globularity: 0.0319796	Sterimol/B1: 2.50943	Sterimol/B2: 3.0379	Sterimol/B3: 4.03021
Sterimol/B4: 4.8185	Sterimol/L: 18.2454

Surface and Volume Properties
Accessible surface: 532.762	Positive charged surface: 345.454	Negative charged surface: 187.309	Volume: 258.875
Hydrophobic surface: 485.46	Hydrophilic surface: 47.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.