MMsINC Database Search


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MMsINC code: MMs02901124

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1CC(Cc2c1cc(OC)cc2)c1ccc(O)cc1

InChI:

InChI=1/C16H16O3/c1-18-15-7-4-12-8-13(10-19-16(12)9-15)11-2-5-14(17)6-3-11/h2-7,9,13,17H,8,10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4531 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.01149	SlogP: 3.11947	Reactive groups: 0

Topological Properties
Globularity: 0.0588622	Sterimol/B1: 3.38264	Sterimol/B2: 3.65226	Sterimol/B3: 3.69633
Sterimol/B4: 4.41897	Sterimol/L: 16.9728

Surface and Volume Properties
Accessible surface: 488.855	Positive charged surface: 336.405	Negative charged surface: 152.45	Volume: 250
Hydrophobic surface: 418.146	Hydrophilic surface: 70.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.