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MMsINC code: MMs03219704

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

Oc1cc2[nH]cc(c2cc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C13H14N2O4/c1-7(16)15-12(13(18)19)4-8-6-14-11-5-9(17)2-3-10(8)11/h2-3,5-6,12,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7922 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.52363	SlogP: 1.00527	Reactive groups: 0

Topological Properties
Globularity: 0.145478	Sterimol/B1: 2.16356	Sterimol/B2: 2.74319	Sterimol/B3: 4.19902
Sterimol/B4: 7.95148	Sterimol/L: 13.3001

Surface and Volume Properties
Accessible surface: 469.848	Positive charged surface: 275.071	Negative charged surface: 191.253	Volume: 238.375
Hydrophobic surface: 245.466	Hydrophilic surface: 224.382

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03219705
PUBCHEM-ZINC05167466