MMsINC Database Search


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MMsINC code: MMs00285208

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OC(=O)C(NC(=O)c1ncccc1)C(C)C

InChI:

InChI=1/C11H14N2O3/c1-7(2)9(11(15)16)13-10(14)8-5-3-4-6-12-8/h3-7,9H,1-2H3,(H,13,14)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2098 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.15238	SlogP: 0.9206	Reactive groups: 0

Topological Properties
Globularity: 0.064655	Sterimol/B1: 2.78656	Sterimol/B2: 3.21988	Sterimol/B3: 3.25384
Sterimol/B4: 5.2271	Sterimol/L: 13.0162

Surface and Volume Properties
Accessible surface: 429.797	Positive charged surface: 283.055	Negative charged surface: 146.741	Volume: 211.25
Hydrophobic surface: 269.316	Hydrophilic surface: 160.481

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00285209
ASINEX-ZINC03066457