MMsINC Database Search


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

MMsINC code: MMs02309061

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OC(c1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O3/c1-11(20)18-15-7-3-13(4-8-15)17(22)14-5-9-16(10-6-14)19-12(2)21/h3-10,17,22H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4248 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.3427	SlogP: 2.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0874812	Sterimol/B1: 3.02302	Sterimol/B2: 3.53531	Sterimol/B3: 4.17334
Sterimol/B4: 7.1896	Sterimol/L: 17.5459

Surface and Volume Properties
Accessible surface: 549.663	Positive charged surface: 325.242	Negative charged surface: 224.421	Volume: 288.375
Hydrophobic surface: 410.119	Hydrophilic surface: 139.544

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.