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MMsINC code: MMs01671511

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OCc1ccc(cc1)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C11H13NO4/c1-7(11(15)16)12-10(14)9-4-2-8(6-13)3-5-9/h2-5,7,13H,6H2,1H3,(H,12,14)(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3003 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.62508	SlogP: 0.6482	Reactive groups: 0

Topological Properties
Globularity: 0.0432725	Sterimol/B1: 2.31911	Sterimol/B2: 3.1373	Sterimol/B3: 3.69463
Sterimol/B4: 4.71629	Sterimol/L: 14.5815

Surface and Volume Properties
Accessible surface: 447.166	Positive charged surface: 271.256	Negative charged surface: 175.91	Volume: 206.375
Hydrophobic surface: 235.456	Hydrophilic surface: 211.71

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01671512
ENAMINE-ZINC06551137