MMsINC Database Search


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MMsINC code: MMs01534369

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1N(CC(O)=O)C(=O)N(C1C)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O4/c1-8-3-5-10(6-4-8)15-9(2)12(18)14(13(15)19)7-11(16)17/h3-6,9H,7H2,1-2H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4633 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.54933	SlogP: 1.23672	Reactive groups: 0

Topological Properties
Globularity: 0.0571339	Sterimol/B1: 3.10906	Sterimol/B2: 3.12959	Sterimol/B3: 3.27828
Sterimol/B4: 5.64402	Sterimol/L: 14.556

Surface and Volume Properties
Accessible surface: 466.577	Positive charged surface: 268.095	Negative charged surface: 198.482	Volume: 238.625
Hydrophobic surface: 285.263	Hydrophilic surface: 181.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01534370
ENAMINE-ZINC04206638