MMsINC Database Search


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

MMsINC code: MMs00063530

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C18H15NO4/c1-2-12-7-9-13(10-8-12)23-16(20)11-19-17(21)14-5-3-4-6-15(14)18(19)22/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9518 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.06437	SlogP: 2.45057	Reactive groups: 0

Topological Properties
Globularity: 0.0681845	Sterimol/B1: 3.20507	Sterimol/B2: 3.69742	Sterimol/B3: 4.18121
Sterimol/B4: 4.97463	Sterimol/L: 17.6893

Surface and Volume Properties
Accessible surface: 565.148	Positive charged surface: 317.638	Negative charged surface: 247.51	Volume: 290.125
Hydrophobic surface: 426.852	Hydrophilic surface: 138.296

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.