MMsINC Database Search


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MMsINC code: MMs00571465

Type: Ionized
Formula: C₁₅H₁₆NO₅-

SMILES:

O(C)c1cc2c(n(CC(=O)[O-])c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C15H17NO5/c1-4-21-15(19)14-9(2)16(8-13(17)18)12-6-5-10(20-3)7-11(12)14/h5-7H,4,8H2,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.095 kcal/mol

Physical Properties
Molecular Weight: 290.295 g/mol	logS: -2.89779	SlogP: 1.15132	Reactive groups: 0

Topological Properties
Globularity: 0.0330646	Sterimol/B1: 2.6347	Sterimol/B2: 3.44111	Sterimol/B3: 3.48359
Sterimol/B4: 7.39488	Sterimol/L: 14.6886

Surface and Volume Properties
Accessible surface: 516.35	Positive charged surface: 318.47	Negative charged surface: 191.719	Volume: 270.375
Hydrophobic surface: 370.009	Hydrophilic surface: 146.341

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00571464
CHEMBLOCK-ZINC04708370