MMsINC Database Search


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MMsINC code: MMs02742062

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1CC(Cc2c1cc(O)cc2)c1ccc(OC)cc1O

InChI:

InChI=1/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2132 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -2.64954	SlogP: 2.82507	Reactive groups: 0

Topological Properties
Globularity: 0.0792416	Sterimol/B1: 2.35113	Sterimol/B2: 3.12026	Sterimol/B3: 3.86901
Sterimol/B4: 5.91576	Sterimol/L: 16.6699

Surface and Volume Properties
Accessible surface: 499.407	Positive charged surface: 343.472	Negative charged surface: 155.935	Volume: 258
Hydrophobic surface: 385.213	Hydrophilic surface: 114.194

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.