MMsINC Database Search


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MMsINC code: MMs00924150

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C16H14O5/c1-7-6-20-14-9(3)15-11(4-10(7)14)8(2)12(5-13(17)18)16(19)21-15/h4,6H,5H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2909 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -4.75502	SlogP: 3.21684	Reactive groups: 0

Topological Properties
Globularity: 0.0466058	Sterimol/B1: 2.04007	Sterimol/B2: 2.86404	Sterimol/B3: 3.34411
Sterimol/B4: 7.73702	Sterimol/L: 14.6131

Surface and Volume Properties
Accessible surface: 496.428	Positive charged surface: 282.432	Negative charged surface: 208.19	Volume: 260.625
Hydrophobic surface: 352.39	Hydrophilic surface: 144.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00924151
CHEMDIV-ZINC04044111