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MMsINC code: MMs01336136

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O=C1N(CC(C1)C(O)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2356 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -1.57633	SlogP: 1.3267	Reactive groups: 0

Topological Properties
Globularity: 0.0221921	Sterimol/B1: 2.70734	Sterimol/B2: 3.16307	Sterimol/B3: 3.84096
Sterimol/B4: 4.45957	Sterimol/L: 15.8056

Surface and Volume Properties
Accessible surface: 451.053	Positive charged surface: 259.123	Negative charged surface: 191.93	Volume: 227.5
Hydrophobic surface: 283.797	Hydrophilic surface: 167.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01336137
ENAMINE-ZINC03260004