MMsINC Database Search


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MMsINC code: MMs02091450

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

O1c2c(C(=O)CC1c1cc(O)c(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4039 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -2.09103	SlogP: 2.311	Reactive groups: 0

Topological Properties
Globularity: 0.0686507	Sterimol/B1: 2.4528	Sterimol/B2: 3.64458	Sterimol/B3: 4.44813
Sterimol/B4: 5.49253	Sterimol/L: 14.7015

Surface and Volume Properties
Accessible surface: 490.749	Positive charged surface: 301.12	Negative charged surface: 189.629	Volume: 246.375
Hydrophobic surface: 259.133	Hydrophilic surface: 231.616

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.