MMsINC Database Search


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MMsINC code: MMs02259285

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

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

InChI:

InChI=1/C16H16O4/c1-19-13-4-2-10(3-5-13)12-6-11-7-14(17)15(18)8-16(11)20-9-12/h2-5,7-8,12,17-18H,6,9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1713 kcal/mol

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

Topological Properties
Globularity: 0.0720497	Sterimol/B1: 2.54759	Sterimol/B2: 2.94134	Sterimol/B3: 4.25976
Sterimol/B4: 4.90202	Sterimol/L: 16.6433

Surface and Volume Properties
Accessible surface: 500.141	Positive charged surface: 343.91	Negative charged surface: 156.23	Volume: 257.125
Hydrophobic surface: 382.837	Hydrophilic surface: 117.304

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.