MMsINC Database Search


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MMsINC code: MMs02630877

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC(=O)C(CNC(=O)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O3/c1-8(16)14-7-11(13(17)18)10-6-15-12-5-3-2-4-9(10)12/h2-6,11,15H,7H2,1H3,(H,14,16)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2435 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.76014	SlogP: 1.4722	Reactive groups: 0

Topological Properties
Globularity: 0.12782	Sterimol/B1: 3.43308	Sterimol/B2: 3.44404	Sterimol/B3: 4.97591
Sterimol/B4: 4.98461	Sterimol/L: 14.531

Surface and Volume Properties
Accessible surface: 476.669	Positive charged surface: 276.235	Negative charged surface: 195.592	Volume: 231.875
Hydrophobic surface: 302.63	Hydrophilic surface: 174.039

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

MMs02630878
PUBCHEM-ZINC00058136