MMsINC Database Search


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

MMsINC code: MMs01411983

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C18H17NO4/c1-12-7-9-14(10-8-12)18(22)23-11-17(21)19-16-6-4-3-5-15(16)13(2)20/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2998 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.54923	SlogP: 2.99312	Reactive groups: 0

Topological Properties
Globularity: 0.0183553	Sterimol/B1: 2.72452	Sterimol/B2: 3.67224	Sterimol/B3: 4.30069
Sterimol/B4: 5.13531	Sterimol/L: 18.1238

Surface and Volume Properties
Accessible surface: 581.147	Positive charged surface: 332.897	Negative charged surface: 248.25	Volume: 301
Hydrophobic surface: 473.985	Hydrophilic surface: 107.162

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.