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MMsINC code: MMs00714645

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)\C=C\C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3287 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.14452	SlogP: 0.99467	Reactive groups: 0

Topological Properties
Globularity: 0.0387295	Sterimol/B1: 2.38966	Sterimol/B2: 2.74427	Sterimol/B3: 3.69713
Sterimol/B4: 4.93761	Sterimol/L: 18.8634

Surface and Volume Properties
Accessible surface: 509.463	Positive charged surface: 323.92	Negative charged surface: 185.543	Volume: 238.75
Hydrophobic surface: 343	Hydrophilic surface: 166.463

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

MMs00714646
CHEMBRIDGE-ZINC02740812