MMsINC Database Search


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MMsINC code: MMs03136881

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)C/C(=N\OC(=O)\C=C\c1ccccc1)/N

InChI:

InChI=1/C18H18N2O3/c1-22-16-10-7-15(8-11-16)13-17(19)20-23-18(21)12-9-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H2,19,20)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.846 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.5459	SlogP: 2.76647	Reactive groups: 0

Topological Properties
Globularity: 0.0384041	Sterimol/B1: 2.49376	Sterimol/B2: 2.94197	Sterimol/B3: 4.58246
Sterimol/B4: 9.52284	Sterimol/L: 17.1438

Surface and Volume Properties
Accessible surface: 601.953	Positive charged surface: 390.667	Negative charged surface: 211.286	Volume: 304.25
Hydrophobic surface: 488.236	Hydrophilic surface: 113.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.