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MMsINC code: MMs03037338

Type: Ionized
Formula: C₁₄H₁₃N₂O₅-

SMILES:

O=C1N(C(C(=O)NCCC(=O)[O-])C)C(=O)c2c1cccc2

InChI:

InChI=1/C14H14N2O5/c1-8(12(19)15-7-6-11(17)18)16-13(20)9-4-2-3-5-10(9)14(16)21/h2-5,8H,6-7H2,1H3,(H,15,19)(H,17,18)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1493 kcal/mol

Physical Properties
Molecular Weight: 289.267 g/mol	logS: -2.57272	SlogP: -1.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0827581	Sterimol/B1: 2.13436	Sterimol/B2: 3.57829	Sterimol/B3: 4.23063
Sterimol/B4: 6.21256	Sterimol/L: 16.738

Surface and Volume Properties
Accessible surface: 511.156	Positive charged surface: 272.848	Negative charged surface: 238.308	Volume: 256.75
Hydrophobic surface: 292.16	Hydrophilic surface: 218.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03037337
PUBCHEM-ZINC03667942