MMsINC Database Search


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MMsINC code: MMs03957329

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC(=O)CC(CC(=O)Nc1ccc(cc1)C#N)C

InChI:

InChI=1/C13H14N2O3/c1-9(7-13(17)18)6-12(16)15-11-4-2-10(8-14)3-5-11/h2-5,9H,6-7H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6596 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.41457	SlogP: 1.99768	Reactive groups: 0

Topological Properties
Globularity: 0.0460884	Sterimol/B1: 2.07036	Sterimol/B2: 3.39877	Sterimol/B3: 4.2881
Sterimol/B4: 4.37236	Sterimol/L: 17.243

Surface and Volume Properties
Accessible surface: 482.798	Positive charged surface: 289.281	Negative charged surface: 193.516	Volume: 235.75
Hydrophobic surface: 259.785	Hydrophilic surface: 223.013

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

MMs03957330
VITASM-ZINC04691263