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MMsINC code: MMs03487175

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)\C=C/C(=O)NCCC(O)=O

InChI:

InChI=1/C13H15NO4/c1-18-11-5-2-10(3-6-11)4-7-12(15)14-9-8-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4186 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.96497	SlogP: 1.2993	Reactive groups: 0

Topological Properties
Globularity: 0.0460608	Sterimol/B1: 2.26156	Sterimol/B2: 2.71131	Sterimol/B3: 3.35203
Sterimol/B4: 8.08251	Sterimol/L: 14.2806

Surface and Volume Properties
Accessible surface: 492.458	Positive charged surface: 334.324	Negative charged surface: 158.134	Volume: 237.5
Hydrophobic surface: 348.705	Hydrophilic surface: 143.753

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs03487176
PUBCHEM-ZINC06008766