MMsINC Database Search


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MMsINC code: MMs02241331

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OC(=O)C(NC)(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C11H14N2O3/c1-11(12-2,10(15)16)9(14)13-8-6-4-3-5-7-8/h3-7,12H,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6218 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.67696	SlogP: 0.6878	Reactive groups: 0

Topological Properties
Globularity: 0.110945	Sterimol/B1: 2.34158	Sterimol/B2: 2.50435	Sterimol/B3: 4.95218
Sterimol/B4: 5.7828	Sterimol/L: 12.888

Surface and Volume Properties
Accessible surface: 430.374	Positive charged surface: 271.152	Negative charged surface: 159.222	Volume: 210.75
Hydrophobic surface: 295.547	Hydrophilic surface: 134.827

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

MMs02241332
NCID-ZINC01584769