MMsINC Database Search


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MMsINC code: MMs02860828

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

Oc1cc(NC(=O)C(N)C)ccc1C(O)=O

InChI:

InChI=1/C10H12N2O4/c1-5(11)9(14)12-6-2-3-7(10(15)16)8(13)4-6/h2-5,13H,11H2,1H3,(H,12,14)(H,15,16)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1161 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.21299	SlogP: 0.3761	Reactive groups: 0

Topological Properties
Globularity: 0.0468505	Sterimol/B1: 2.20163	Sterimol/B2: 3.46595	Sterimol/B3: 3.99485
Sterimol/B4: 4.09907	Sterimol/L: 13.6218

Surface and Volume Properties
Accessible surface: 425.986	Positive charged surface: 276.105	Negative charged surface: 149.881	Volume: 199.5
Hydrophobic surface: 177.625	Hydrophilic surface: 248.361

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.