MMsINC Database Search


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MMsINC code: MMs00552645

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

Oc1ccccc1C(=O)N\N=C(/CC(O)(C)C)\C

InChI:

InChI=1/C13H18N2O3/c1-9(8-13(2,3)18)14-15-12(17)10-6-4-5-7-11(10)16/h4-7,16,18H,8H2,1-3H3,(H,15,17)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4256 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.04826	SlogP: 1.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0500856	Sterimol/B1: 2.33148	Sterimol/B2: 2.81354	Sterimol/B3: 4.35171
Sterimol/B4: 6.05712	Sterimol/L: 15.4451

Surface and Volume Properties
Accessible surface: 489.559	Positive charged surface: 299.406	Negative charged surface: 190.153	Volume: 247.625
Hydrophobic surface: 331.639	Hydrophilic surface: 157.92

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: no related molecules available.