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MMsINC code: MMs02020290

Type: Ionized
Formula: C₁₂H₁₀NO₄-

SMILES:

O(CC)c1c2NC=C(C(=O)[O-])C(=O)c2ccc1

InChI:

InChI=1/C12H11NO4/c1-2-17-9-5-3-4-7-10(9)13-6-8(11(7)14)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.794 kcal/mol

Physical Properties
Molecular Weight: 232.215 g/mol	logS: -2.55113	SlogP: 0.3273	Reactive groups: 1

Topological Properties
Globularity: 0.0216818	Sterimol/B1: 2.7049	Sterimol/B2: 2.72589	Sterimol/B3: 2.84342
Sterimol/B4: 6.85577	Sterimol/L: 13.594

Surface and Volume Properties
Accessible surface: 427.809	Positive charged surface: 234.815	Negative charged surface: 192.995	Volume: 208
Hydrophobic surface: 256.743	Hydrophilic surface: 171.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02020289
IFLAB-ZINC04136847