MMsINC Database Search


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

MMsINC code: MMs01445289

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C18H17NO4/c1-12-6-5-7-14(10-12)18(22)23-11-17(21)19-16-9-4-3-8-15(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)=93.6447 kcal/mol

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

Topological Properties
Globularity: 0.0165869	Sterimol/B1: 2.74464	Sterimol/B2: 3.1297	Sterimol/B3: 3.63319
Sterimol/B4: 6.06816	Sterimol/L: 17.8802

Surface and Volume Properties
Accessible surface: 584.661	Positive charged surface: 336.263	Negative charged surface: 248.399	Volume: 299.625
Hydrophobic surface: 478.143	Hydrophilic surface: 106.518

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.