MMsINC Database Search


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MMsINC code: MMs00733722

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1ccccc1NC(=O)CC

InChI:

InChI=1/C17H16N2O4/c1-2-15(20)19-14-6-4-3-5-13(14)16(21)18-12-9-7-11(8-10-12)17(22)23/h3-10H,2H2,1H3,(H,18,21)(H,19,20)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3593 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.99594	SlogP: 1.6509	Reactive groups: 0

Topological Properties
Globularity: 0.0297444	Sterimol/B1: 2.51632	Sterimol/B2: 2.55095	Sterimol/B3: 3.16063
Sterimol/B4: 9.78636	Sterimol/L: 16.0566

Surface and Volume Properties
Accessible surface: 556.656	Positive charged surface: 299.088	Negative charged surface: 257.568	Volume: 291.125
Hydrophobic surface: 383.658	Hydrophilic surface: 172.998

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00733721
CHEMBRIDGE-ZINC02880774