MMsINC Database Search


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MMsINC code: MMs02746109

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O1c2c(C(O)CC1c1ccc(O)cc1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6682 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -2.23894	SlogP: 2.5516	Reactive groups: 0

Topological Properties
Globularity: 0.0673303	Sterimol/B1: 2.22587	Sterimol/B2: 3.63719	Sterimol/B3: 4.1154
Sterimol/B4: 5.47837	Sterimol/L: 14.6856

Surface and Volume Properties
Accessible surface: 481.337	Positive charged surface: 303.326	Negative charged surface: 178.011	Volume: 244.75
Hydrophobic surface: 294.641	Hydrophilic surface: 186.696

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.