MMsINC Database Search


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MMsINC code: MMs02287687

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1C=C(C(=O)c2cc(O)c(OC)cc12)c1cc(O)c(O)cc1

InChI:

InChI=1/C16H12O6/c1-21-15-6-14-9(5-13(15)19)16(20)10(7-22-14)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9134 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.22381	SlogP: 2.4282	Reactive groups: 1

Topological Properties
Globularity: 0.0298691	Sterimol/B1: 2.31253	Sterimol/B2: 2.56386	Sterimol/B3: 3.54101
Sterimol/B4: 5.66722	Sterimol/L: 16.7096

Surface and Volume Properties
Accessible surface: 512.215	Positive charged surface: 318.049	Negative charged surface: 194.166	Volume: 264.375
Hydrophobic surface: 326.555	Hydrophilic surface: 185.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.