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MMsINC code: MMs02990821

Type: Neutral
Formula: C₁₄H₁₇N₃O₆

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(=O)NCC(O)=O

InChI:

InChI=1/C14H17N3O6/c15-11(18)6-10(13(21)16-7-12(19)20)17-14(22)23-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,15,18)(H,16,21)(H,17,22)(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8827 kcal/mol

Physical Properties
Molecular Weight: 323.305 g/mol	logS: -1.93672	SlogP: -0.376	Reactive groups: 0

Topological Properties
Globularity: 0.0392156	Sterimol/B1: 2.45559	Sterimol/B2: 4.09537	Sterimol/B3: 4.17421
Sterimol/B4: 6.89787	Sterimol/L: 18.2389

Surface and Volume Properties
Accessible surface: 591.654	Positive charged surface: 365.588	Negative charged surface: 226.066	Volume: 286
Hydrophobic surface: 292.058	Hydrophilic surface: 299.596

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02990822
PUBCHEM-ZINC03079640