MMsINC Database Search


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MMsINC code: MMs00633247

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

O(C(=O)c1ccccc1NC(=O)NCc1ccc(cc1)C(=O)[O-])C

InChI:

InChI=1/C17H16N2O5/c1-24-16(22)13-4-2-3-5-14(13)19-17(23)18-10-11-6-8-12(9-7-11)15(20)21/h2-9H,10H2,1H3,(H,20,21)(H2,18,19,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8234 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -3.80767	SlogP: 1.4248	Reactive groups: 0

Topological Properties
Globularity: 0.0443668	Sterimol/B1: 2.16945	Sterimol/B2: 3.64076	Sterimol/B3: 3.64366
Sterimol/B4: 8.70124	Sterimol/L: 17.301

Surface and Volume Properties
Accessible surface: 582.65	Positive charged surface: 340.142	Negative charged surface: 242.508	Volume: 298.375
Hydrophobic surface: 403.841	Hydrophilic surface: 178.809

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:

MMs00633246
CHEMBRIDGE-ZINC00610113