MMsINC Database Search


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MMsINC code: MMs03090827

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1c2cc(O)ccc2CCC1c1ccc(OC)cc1

InChI:

InChI=1/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2372 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.27723	SlogP: 3.56257	Reactive groups: 0

Topological Properties
Globularity: 0.0572246	Sterimol/B1: 2.59572	Sterimol/B2: 3.38256	Sterimol/B3: 3.81074
Sterimol/B4: 5.29531	Sterimol/L: 15.923

Surface and Volume Properties
Accessible surface: 497.318	Positive charged surface: 335.568	Negative charged surface: 161.75	Volume: 252.25
Hydrophobic surface: 430.406	Hydrophilic surface: 66.912

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.