MMsINC Database Search


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MMsINC code: MMs02813447

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(C)c1cc(cc(O)c1)CCc1cc(OC)ccc1

InChI:

InChI=1/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8139 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.61499	SlogP: 3.19454	Reactive groups: 0

Topological Properties
Globularity: 0.0202727	Sterimol/B1: 2.46035	Sterimol/B2: 2.89959	Sterimol/B3: 3.03459
Sterimol/B4: 6.11535	Sterimol/L: 15.9086

Surface and Volume Properties
Accessible surface: 521.341	Positive charged surface: 368.58	Negative charged surface: 152.76	Volume: 261.625
Hydrophobic surface: 449.137	Hydrophilic surface: 72.204

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.