MMsINC Database Search


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MMsINC code: MMs02476156

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

O1C(C(=O)C(O)C1=N)c1ccccc1O

InChI:

InChI=1/C10H9NO4/c11-10-8(14)7(13)9(15-10)5-3-1-2-4-6(5)12/h1-4,8-9,11-12,14H/b11-10-/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.252 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -1.88307	SlogP: 0.46627	Reactive groups: 0

Topological Properties
Globularity: 0.146157	Sterimol/B1: 1.307	Sterimol/B2: 3.81276	Sterimol/B3: 4.61697
Sterimol/B4: 5.75169	Sterimol/L: 11.4445

Surface and Volume Properties
Accessible surface: 383.559	Positive charged surface: 220.167	Negative charged surface: 163.393	Volume: 179.75
Hydrophobic surface: 181.83	Hydrophilic surface: 201.729

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.