MMsINC Database Search


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MMsINC code: MMs03609252

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

Oc1cc(ccc1)\C=C(/CC)\C(=O)NCC(O)=O

InChI:

InChI=1/C13H15NO4/c1-2-10(13(18)14-8-12(16)17)6-9-4-3-5-11(15)7-9/h3-7,15H,2,8H2,1H3,(H,14,18)(H,16,17)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7703 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.20289	SlogP: 1.3864	Reactive groups: 0

Topological Properties
Globularity: 0.0931555	Sterimol/B1: 2.16984	Sterimol/B2: 2.7957	Sterimol/B3: 3.60766
Sterimol/B4: 7.9529	Sterimol/L: 13.0552

Surface and Volume Properties
Accessible surface: 477.165	Positive charged surface: 299.678	Negative charged surface: 177.487	Volume: 236.375
Hydrophobic surface: 281.643	Hydrophilic surface: 195.522

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03609253
PUBCHEM-ZINC06201709