MMsINC Database Search


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MMsINC code: MMs00924151

Type: Ionized
Formula: C₁₆H₁₃O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5079 kcal/mol

Physical Properties
Molecular Weight: 285.275 g/mol	logS: -5.01547	SlogP: 1.88214	Reactive groups: 0

Topological Properties
Globularity: 0.0387615	Sterimol/B1: 2.03324	Sterimol/B2: 2.65869	Sterimol/B3: 3.74789
Sterimol/B4: 7.57693	Sterimol/L: 14.7665

Surface and Volume Properties
Accessible surface: 489.997	Positive charged surface: 260.214	Negative charged surface: 224.535	Volume: 258
Hydrophobic surface: 351.604	Hydrophilic surface: 138.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00924150
CHEMDIV-ZINC04044111