MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02630017

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)C(O)C

InChI:

InChI=1/C17H18N2O3/c1-13(20)17(21)19-18-11-14-7-9-16(10-8-14)22-12-15-5-3-2-4-6-15/h2-11,13,20H,12H2,1H3,(H,19,21)/b18-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6347 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.7132	SlogP: 2.3629	Reactive groups: 0

Topological Properties
Globularity: 0.0299826	Sterimol/B1: 2.88889	Sterimol/B2: 3.82381	Sterimol/B3: 4.44048
Sterimol/B4: 4.79967	Sterimol/L: 20.4287

Surface and Volume Properties
Accessible surface: 595.988	Positive charged surface: 356.471	Negative charged surface: 239.517	Volume: 295.5
Hydrophobic surface: 440.626	Hydrophilic surface: 155.362

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.