MMsINC Database Search


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

MMsINC code: MMs01349975

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O=C1N(CCOC(=O)c2cc(cc(c2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H17NO4/c1-12-9-13(2)11-14(10-12)19(23)24-8-7-20-17(21)15-5-3-4-6-16(15)18(20)22/h3-6,9-11H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6533 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.05864	SlogP: 2.75644	Reactive groups: 0

Topological Properties
Globularity: 0.109021	Sterimol/B1: 2.37655	Sterimol/B2: 2.64755	Sterimol/B3: 5.36127
Sterimol/B4: 7.82863	Sterimol/L: 15.4394

Surface and Volume Properties
Accessible surface: 580.898	Positive charged surface: 344.342	Negative charged surface: 236.556	Volume: 309.5
Hydrophobic surface: 484.591	Hydrophilic surface: 96.307

Pharmacophoric Properties
Hydrogen bond donors: 0	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.