MMsINC Database Search


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MMsINC code: MMs02262726

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(C)c1ccc(OC)cc1CCc1ccc(O)cc1

InChI:

InChI=1/C16H18O3/c1-18-15-9-10-16(19-2)13(11-15)6-3-12-4-7-14(17)8-5-12/h4-5,7-11,17H,3,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2017 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.30154	SlogP: 3.19454	Reactive groups: 0

Topological Properties
Globularity: 0.0235319	Sterimol/B1: 2.46051	Sterimol/B2: 2.54071	Sterimol/B3: 2.91344
Sterimol/B4: 7.93624	Sterimol/L: 15.8773

Surface and Volume Properties
Accessible surface: 520.014	Positive charged surface: 367.368	Negative charged surface: 152.646	Volume: 262.125
Hydrophobic surface: 457.024	Hydrophilic surface: 62.99

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.