MMsINC Database Search


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MMsINC code: MMs03263217

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(C(=O)c1cccnc1)Cc1c[nH+]c(C)c([O-])c1CO

InChI:

InChI=1/C14H14N2O4/c1-9-13(18)12(7-17)11(6-16-9)8-20-14(19)10-3-2-4-15-5-10/h2-6,17-18H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7595 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -0.97675	SlogP: 1.73002	Reactive groups: 0

Topological Properties
Globularity: 0.0146569	Sterimol/B1: 2.38217	Sterimol/B2: 2.55673	Sterimol/B3: 2.85155
Sterimol/B4: 7.43275	Sterimol/L: 15.4841

Surface and Volume Properties
Accessible surface: 497.371	Positive charged surface: 336.432	Negative charged surface: 160.939	Volume: 252.125
Hydrophobic surface: 308.497	Hydrophilic surface: 188.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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.