MMsINC Database Search


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MMsINC code: MMs00173492

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(C)c1ccc(NC(=O)COC(=O)c2cccnc2)cc1

InChI:

InChI=1/C15H14N2O4/c1-20-13-6-4-12(5-7-13)17-14(18)10-21-15(19)11-3-2-8-16-9-11/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9618 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.55528	SlogP: 1.8857	Reactive groups: 0

Topological Properties
Globularity: 0.012866	Sterimol/B1: 2.53	Sterimol/B2: 3.21799	Sterimol/B3: 3.22381
Sterimol/B4: 4.63437	Sterimol/L: 19.1296

Surface and Volume Properties
Accessible surface: 539.534	Positive charged surface: 371.096	Negative charged surface: 168.438	Volume: 264.875
Hydrophobic surface: 427.394	Hydrophilic surface: 112.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.