MMsINC Database Search


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

CHEMDIV-ZINC05199418

MMsINC code: MMs00995081

Type: Ionized
Formula: C₂₄H₂₀NO₄-

SMILES:

OC(C(NC(=O)CC1c2c(-c3c1cccc3)cccc2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C24H21NO4/c26-21(25-22(24(28)29)23(27)15-8-2-1-3-9-15)14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20,22-23,27H,14H2,(H,25,26)(H,28,29)/p-1/t22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8219 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.427 g/mol	logS: -5.71939	SlogP: 2.2528	Reactive groups: 0

Topological Properties
Globularity: 0.0875887	Sterimol/B1: 2.99265	Sterimol/B2: 3.4861	Sterimol/B3: 3.95262
Sterimol/B4: 9.04171	Sterimol/L: 14.7751

Surface and Volume Properties
Accessible surface: 604.107	Positive charged surface: 307.525	Negative charged surface: 285.206	Volume: 372
Hydrophobic surface: 467.147	Hydrophilic surface: 136.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00995080
CHEMDIV-ZINC05199418