MMsINC Database Search


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MMsINC code: MMs00259643

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O(C(=O)CCNC(=O)c1cc([O-])c[nH+]c1)CC

InChI:

InChI=1/C11H14N2O4/c1-2-17-10(15)3-4-13-11(16)8-5-9(14)7-12-6-8/h5-7,14H,2-4H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4422 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -0.76428	SlogP: 0.3275	Reactive groups: 1

Topological Properties
Globularity: 0.0109412	Sterimol/B1: 2.37598	Sterimol/B2: 2.37972	Sterimol/B3: 4.32558
Sterimol/B4: 4.68517	Sterimol/L: 17.1573

Surface and Volume Properties
Accessible surface: 480.841	Positive charged surface: 327.608	Negative charged surface: 153.233	Volume: 221.875
Hydrophobic surface: 265.121	Hydrophilic surface: 215.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.