MMsINC Database Search


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MMsINC code: MMs01973659

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)\C=C/C(O)=O)C

InChI:

InChI=1/C12H11NO5/c1-18-12(17)8-4-2-3-5-9(8)13-10(14)6-7-11(15)16/h2-7H,1H3,(H,13,14)(H,15,16)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.548 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.47036	SlogP: 1.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0704387	Sterimol/B1: 2.04545	Sterimol/B2: 2.87188	Sterimol/B3: 3.49417
Sterimol/B4: 8.14602	Sterimol/L: 13.7671

Surface and Volume Properties
Accessible surface: 463.135	Positive charged surface: 293.61	Negative charged surface: 169.524	Volume: 221.125
Hydrophobic surface: 318.107	Hydrophilic surface: 145.028

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: no related molecules available.