MMsINC Database Search


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MMsINC code: MMs03147338

Type: Ionized
Formula: C₁₆H₁₅O₅-

SMILES:

O1C(CC2=C(C1C)C(=O)c1c(C2)cccc1O)CC(=O)[O-]

InChI:

InChI=1/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/p-1/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5617 kcal/mol

Physical Properties
Molecular Weight: 287.291 g/mol	logS: -2.98898	SlogP: 0.74497	Reactive groups: 1

Topological Properties
Globularity: 0.0463674	Sterimol/B1: 2.24522	Sterimol/B2: 2.7651	Sterimol/B3: 3.54593
Sterimol/B4: 6.66056	Sterimol/L: 15.0985

Surface and Volume Properties
Accessible surface: 480.563	Positive charged surface: 276.705	Negative charged surface: 203.858	Volume: 260
Hydrophobic surface: 300.96	Hydrophilic surface: 179.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03147337
PUBCHEM-ZINC04654758