MMsINC Database Search


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

MMsINC code: MMs00398709

Type: Ionized
Formula: C₂₃H₁₈NO₃-

SMILES:

O=C(Nc1cc2CCCc2cc1)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C23H19NO3/c25-22(24-17-13-12-15-6-5-7-16(15)14-17)20-10-3-1-8-18(20)19-9-2-4-11-21(19)23(26)27/h1-4,8-14H,5-7H2,(H,24,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5685 kcal/mol

Physical Properties
Molecular Weight: 356.401 g/mol	logS: -7.37212	SlogP: 3.45804	Reactive groups: 0

Topological Properties
Globularity: 0.152534	Sterimol/B1: 3.61609	Sterimol/B2: 3.97527	Sterimol/B3: 5.14584
Sterimol/B4: 7.91708	Sterimol/L: 15.5236

Surface and Volume Properties
Accessible surface: 598.794	Positive charged surface: 331.822	Negative charged surface: 266.696	Volume: 343.625
Hydrophobic surface: 519.673	Hydrophilic surface: 79.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00398708
ASINEX-ZINC04898516