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MMsINC code: MMs02858875

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

O=C1N(C(Cc2ccccc2)C(O)=O)C(=O)C=C1

InChI:

InChI=1/C13H11NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6859 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.5243	SlogP: 0.60727	Reactive groups: 1

Topological Properties
Globularity: 0.187892	Sterimol/B1: 3.48235	Sterimol/B2: 4.18356	Sterimol/B3: 4.71241
Sterimol/B4: 5.15549	Sterimol/L: 11.33

Surface and Volume Properties
Accessible surface: 426.321	Positive charged surface: 213.18	Negative charged surface: 213.14	Volume: 221
Hydrophobic surface: 282.337	Hydrophilic surface: 143.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02858876
PUBCHEM-ZINC02030743