MMsINC Database Search


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MMsINC code: MMs03405498

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

Oc1cc(NC(=O)C)ccc1\C=C(/C(O)O)\C

InChI:

InChI=1/C12H15NO4/c1-7(12(16)17)5-9-3-4-10(6-11(9)15)13-8(2)14/h3-6,12,15-17H,1-2H3,(H,13,14)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9354 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.20436	SlogP: 1.0646	Reactive groups: 0

Topological Properties
Globularity: 0.037751	Sterimol/B1: 2.1374	Sterimol/B2: 2.42575	Sterimol/B3: 3.5336
Sterimol/B4: 5.85292	Sterimol/L: 15.0977

Surface and Volume Properties
Accessible surface: 459.015	Positive charged surface: 281.099	Negative charged surface: 177.915	Volume: 223.25
Hydrophobic surface: 264.068	Hydrophilic surface: 194.947

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: no related molecules available.