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MMsINC code: MMs02604730

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

OC(=O)c1cnc2c(cc(cc2)C(O)=O)c1NCC(O)C

InChI:

InChI=1/C14H14N2O5/c1-7(17)5-16-12-9-4-8(13(18)19)2-3-11(9)15-6-10(12)14(20)21/h2-4,6-7,17H,5H2,1H3,(H,15,16)(H,18,19)(H,20,21)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.215 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -1.83335	SlogP: 1.4239	Reactive groups: 0

Topological Properties
Globularity: 0.072233	Sterimol/B1: 2.10815	Sterimol/B2: 2.32736	Sterimol/B3: 3.82647
Sterimol/B4: 8.54664	Sterimol/L: 11.7497

Surface and Volume Properties
Accessible surface: 493.569	Positive charged surface: 324.091	Negative charged surface: 164.902	Volume: 257
Hydrophobic surface: 220.711	Hydrophilic surface: 272.858

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

MMs02604731
OTAVA-ZINC05610156