MMsINC Database Search


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MMsINC code: MMs00285423

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

o1cccc1CNC(=O)C(=O)NCC(O)c1ccccc1

InChI:

InChI=1/C15H16N2O4/c18-13(11-5-2-1-3-6-11)10-17-15(20)14(19)16-9-12-7-4-8-21-12/h1-8,13,18H,9-10H2,(H,16,19)(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8314 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -3.02051	SlogP: 1.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0508246	Sterimol/B1: 2.24431	Sterimol/B2: 3.60492	Sterimol/B3: 3.64003
Sterimol/B4: 5.06776	Sterimol/L: 18.4014

Surface and Volume Properties
Accessible surface: 557.382	Positive charged surface: 305.781	Negative charged surface: 251.601	Volume: 272.625
Hydrophobic surface: 394.53	Hydrophilic surface: 162.852

Pharmacophoric Properties
Hydrogen bond donors: 3	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.