MMsINC Database Search


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

MMsINC code: MMs03286428

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(C(=O)Nc1ccccc1C(=O)C)c1ccccc1)C(=O)C

InChI:

InChI=1/C18H17NO4/c1-12(20)15-10-6-7-11-16(15)19-18(22)17(23-13(2)21)14-8-4-3-5-9-14/h3-11,17H,1-2H3,(H,19,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0752 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.08267	SlogP: 3.2276	Reactive groups: 0

Topological Properties
Globularity: 0.225563	Sterimol/B1: 2.52207	Sterimol/B2: 5.43429	Sterimol/B3: 5.69173
Sterimol/B4: 7.37255	Sterimol/L: 13.8358

Surface and Volume Properties
Accessible surface: 566.871	Positive charged surface: 320.582	Negative charged surface: 246.289	Volume: 299.125
Hydrophobic surface: 474.972	Hydrophilic surface: 91.899

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