MMsINC Database Search


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

MMsINC code: MMs00624828

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C(=O)CCN1C(=O)c2c(cccc2)C1=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2351 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.59154	SlogP: 2.89514	Reactive groups: 0

Topological Properties
Globularity: 0.0197315	Sterimol/B1: 2.35693	Sterimol/B2: 2.68954	Sterimol/B3: 3.10644
Sterimol/B4: 7.03285	Sterimol/L: 18.0754

Surface and Volume Properties
Accessible surface: 576.055	Positive charged surface: 323.394	Negative charged surface: 252.661	Volume: 305.625
Hydrophobic surface: 472.209	Hydrophilic surface: 103.846

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.