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MMsINC code: MMs02234796

Type: Ionized
Formula: C₁₄H₁₇N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)N(CC(=O)NC(C(=O)[O-])C)C

InChI:

InChI=1/C14H18N2O5/c1-10(13(18)19)15-12(17)8-16(2)14(20)21-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17)(H,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.214 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -2.25791	SlogP: -0.224	Reactive groups: 0

Topological Properties
Globularity: 0.0556215	Sterimol/B1: 2.31908	Sterimol/B2: 3.53362	Sterimol/B3: 3.64786
Sterimol/B4: 5.49551	Sterimol/L: 18.133

Surface and Volume Properties
Accessible surface: 556.822	Positive charged surface: 343	Negative charged surface: 213.822	Volume: 275.5
Hydrophobic surface: 372.653	Hydrophilic surface: 184.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02234795
NCID-ZINC01576179