MMsINC Database Search


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MMsINC code: MMs01012747

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C([O-])c1n(c2c(cc(cc2)C)c1NC(=O)C)CC(=O)C

InChI:

InChI=1/C15H16N2O4/c1-8-4-5-12-11(6-8)13(16-10(3)19)14(15(20)21)17(12)7-9(2)18/h4-6H,7H2,1-3H3,(H,16,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7668 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.97364	SlogP: 1.12702	Reactive groups: 1

Topological Properties
Globularity: 0.0436349	Sterimol/B1: 2.46347	Sterimol/B2: 3.02704	Sterimol/B3: 3.3351
Sterimol/B4: 9.13774	Sterimol/L: 12.6919

Surface and Volume Properties
Accessible surface: 496.425	Positive charged surface: 280.058	Negative charged surface: 210.635	Volume: 267
Hydrophobic surface: 362.52	Hydrophilic surface: 133.905

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01012746
CHEMDIV-ZINC06749989