MMsINC Database Search


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MMsINC code: MMs02020289

Type: Neutral
Formula: C₁₂H₁₁NO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8024 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.29068	SlogP: 1.662	Reactive groups: 1

Topological Properties
Globularity: 0.0111451	Sterimol/B1: 2.37814	Sterimol/B2: 2.37839	Sterimol/B3: 2.67502
Sterimol/B4: 6.70194	Sterimol/L: 14.4151

Surface and Volume Properties
Accessible surface: 436.022	Positive charged surface: 272.54	Negative charged surface: 163.482	Volume: 209.25
Hydrophobic surface: 261.239	Hydrophilic surface: 174.783

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02020290
IFLAB-ZINC04136847