MMsINC Database Search


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MMsINC code: MMs03764590

Type: Ionized
Formula: C₁₁H₁₄N₂O₄

SMILES:

O1C(C)C(O)C([O-])C1[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C11H14N2O4/c1-6-8(14)9(15)11(17-6)13-4-2-3-7(5-13)10(12)16/h2-6,8-9,11,14H,1H3,(H2,12,16)/t6-,8-,9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8099 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -0.41434	SlogP: -0.7542	Reactive groups: 0

Topological Properties
Globularity: 0.0516014	Sterimol/B1: 3.03564	Sterimol/B2: 3.17359	Sterimol/B3: 3.25296
Sterimol/B4: 5.74267	Sterimol/L: 13.3364

Surface and Volume Properties
Accessible surface: 432.108	Positive charged surface: 278.783	Negative charged surface: 153.325	Volume: 216.25
Hydrophobic surface: 204.675	Hydrophilic surface: 227.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
Chiral centers: 4

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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Parent related molecule:

MMs03764589
PUBCHEM-ZINC06490941