MMsINC Database Search


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MMsINC code: MMs02484048

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OC(=O)NC(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C11H14N2O3/c1-8(14)12-10(13-11(15)16)7-9-5-3-2-4-6-9/h2-6,10,13H,7H2,1H3,(H,12,14)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.0796 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.31763	SlogP: 0.95887	Reactive groups: 0

Topological Properties
Globularity: 0.132862	Sterimol/B1: 3.08611	Sterimol/B2: 3.40478	Sterimol/B3: 3.57325
Sterimol/B4: 6.13934	Sterimol/L: 13.3138

Surface and Volume Properties
Accessible surface: 443.599	Positive charged surface: 266.918	Negative charged surface: 176.682	Volume: 213.125
Hydrophobic surface: 296.131	Hydrophilic surface: 147.468

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