MMsINC Database Search


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MMsINC code: MMs02261037

Type: Ionized
Formula: C₁₅H₁₄NO₄-

SMILES:

O=C1c2c(CN3C1(CCC3=O)CCC(=O)[O-])cccc2

InChI:

InChI=1/C15H15NO4/c17-12-5-7-15(8-6-13(18)19)14(20)11-4-2-1-3-10(11)9-16(12)15/h1-4H,5-9H2,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3777 kcal/mol

Physical Properties
Molecular Weight: 272.28 g/mol	logS: -2.45128	SlogP: 0.5406	Reactive groups: 0

Topological Properties
Globularity: 0.211954	Sterimol/B1: 3.84529	Sterimol/B2: 4.13754	Sterimol/B3: 4.18468
Sterimol/B4: 5.79874	Sterimol/L: 13.2455

Surface and Volume Properties
Accessible surface: 463.056	Positive charged surface: 246.369	Negative charged surface: 216.688	Volume: 249.125
Hydrophobic surface: 297.481	Hydrophilic surface: 165.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02261036
NCID-ZINC01610149