MMsINC Database Search


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MMsINC code: MMs02259286

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1CC(Cc2cc(O)c(O)cc12)c1ccc(cc1)C

InChI:

InChI=1/C16H16O3/c1-10-2-4-11(5-3-10)13-6-12-7-14(17)15(18)8-16(12)19-9-13/h2-5,7-8,13,17-18H,6,9H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8303 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.07308	SlogP: 3.12489	Reactive groups: 0

Topological Properties
Globularity: 0.0655508	Sterimol/B1: 3.2403	Sterimol/B2: 3.25871	Sterimol/B3: 4.03281
Sterimol/B4: 4.56935	Sterimol/L: 15.6988

Surface and Volume Properties
Accessible surface: 485.973	Positive charged surface: 312.739	Negative charged surface: 173.234	Volume: 249.375
Hydrophobic surface: 379.705	Hydrophilic surface: 106.268

Pharmacophoric Properties
Hydrogen bond donors: 2	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.