MMsINC Database Search


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MMsINC code: MMs00116365

Type: Ionized
Formula: C₁₅H₁₅N₂O₅-

SMILES:

O=C1N(CCC(=O)[O-])C(=O)c2c1cc(NC(=O)C(C)C)cc2

InChI:

InChI=1/C15H16N2O5/c1-8(2)13(20)16-9-3-4-10-11(7-9)15(22)17(14(10)21)6-5-12(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9068 kcal/mol

Physical Properties
Molecular Weight: 303.294 g/mol	logS: -2.68593	SlogP: 0.0171	Reactive groups: 0

Topological Properties
Globularity: 0.0424915	Sterimol/B1: 2.33877	Sterimol/B2: 3.93072	Sterimol/B3: 4.43247
Sterimol/B4: 5.04109	Sterimol/L: 17.0517

Surface and Volume Properties
Accessible surface: 537.365	Positive charged surface: 301.169	Negative charged surface: 236.196	Volume: 272.125
Hydrophobic surface: 292.861	Hydrophilic surface: 244.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00116364
ASINEX-ZINC00312362