MMsINC Database Search


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MMsINC code: MMs03321852

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OC(=O)CC(NC(=O)CN)c1ccccc1

InChI:

InChI=1/C11H14N2O3/c12-7-10(14)13-9(6-11(15)16)8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0894 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.10013	SlogP: 0.3728	Reactive groups: 0

Topological Properties
Globularity: 0.121946	Sterimol/B1: 2.40452	Sterimol/B2: 3.27118	Sterimol/B3: 3.35055
Sterimol/B4: 7.32646	Sterimol/L: 12.9062

Surface and Volume Properties
Accessible surface: 437.541	Positive charged surface: 281.3	Negative charged surface: 156.24	Volume: 210.625
Hydrophobic surface: 251.871	Hydrophilic surface: 185.67

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.