MMsINC Database Search


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MMsINC code: MMs02457616

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O(CC)c1cc2NC=C(C(O)=O)C(=O)c2cc1

InChI:

InChI=1/C12H11NO4/c1-2-17-7-3-4-8-10(5-7)13-6-9(11(8)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)=52.1495 kcal/mol

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

Topological Properties
Globularity: 0.00869339	Sterimol/B1: 2.37524	Sterimol/B2: 2.37604	Sterimol/B3: 3.8081
Sterimol/B4: 4.24722	Sterimol/L: 15.0878

Surface and Volume Properties
Accessible surface: 434.044	Positive charged surface: 266.686	Negative charged surface: 167.358	Volume: 209
Hydrophobic surface: 250.996	Hydrophilic surface: 183.048

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

MMs02457617
NCID-ZINC05386319