MMsINC Database Search


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

MMsINC code: MMs00236211

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2c(N(CC(=O)c3ccc(OC)cc3)C(=O)C1C)cccc2

InChI:

InChI=1/C18H17NO4/c1-12-18(21)19(15-5-3-4-6-17(15)23-12)11-16(20)13-7-9-14(22-2)10-8-13/h3-10,12H,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.615 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.15704	SlogP: 2.692	Reactive groups: 0

Topological Properties
Globularity: 0.0697927	Sterimol/B1: 2.31486	Sterimol/B2: 2.92958	Sterimol/B3: 4.39437
Sterimol/B4: 8.53954	Sterimol/L: 16.4459

Surface and Volume Properties
Accessible surface: 548.566	Positive charged surface: 346.452	Negative charged surface: 202.114	Volume: 293.5
Hydrophobic surface: 457.583	Hydrophilic surface: 90.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.