MMsINC Database Search


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MMsINC code: MMs02091500

Type: Neutral
Formula: C₁₆H₁₂O₆

SMILES:

O1c2c(C(=O)C(O)=C1c1ccc(OC)cc1)c(O)cc(O)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.511 kcal/mol

Physical Properties
Molecular Weight: 300.266 g/mol	logS: -3.54905	SlogP: 2.6083	Reactive groups: 1

Topological Properties
Globularity: 0.0372093	Sterimol/B1: 2.52282	Sterimol/B2: 3.77489	Sterimol/B3: 4.13677
Sterimol/B4: 4.89518	Sterimol/L: 16.3638

Surface and Volume Properties
Accessible surface: 505.092	Positive charged surface: 332.344	Negative charged surface: 172.748	Volume: 259.625
Hydrophobic surface: 328.551	Hydrophilic surface: 176.541

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.