MMsINC Database Search


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MMsINC code: MMs03777098

Type: Neutral
Formula: C₁₃H₁₇N₃O₅

SMILES:

Oc1ccc(cc1)CC(NC(=O)CNC(=O)CN)C(O)=O

InChI:

InChI=1/C13H17N3O5/c14-6-11(18)15-7-12(19)16-10(13(20)21)5-8-1-3-9(17)4-2-8/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,19)(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9867 kcal/mol

Physical Properties
Molecular Weight: 295.295 g/mol	logS: -1.0903	SlogP: -1.42103	Reactive groups: 0

Topological Properties
Globularity: 0.0808651	Sterimol/B1: 2.6168	Sterimol/B2: 4.44194	Sterimol/B3: 5.38905
Sterimol/B4: 6.86389	Sterimol/L: 14.6207

Surface and Volume Properties
Accessible surface: 542.063	Positive charged surface: 354.963	Negative charged surface: 187.1	Volume: 268.75
Hydrophobic surface: 250.148	Hydrophilic surface: 291.915

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.