MMsINC Database Search


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

PUBCHEM-ZINC02043928

MMsINC code: MMs02864206

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C([O-])c1cc(NC(=O)C(NC(=O)C)Cc2ccccc2)ccc1

InChI:

InChI=1/C18H18N2O4/c1-12(21)19-16(10-13-6-3-2-4-7-13)17(22)20-15-9-5-8-14(11-15)18(23)24/h2-9,11,16H,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6845 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -3.82612	SlogP: 0.73597	Reactive groups: 0

Topological Properties
Globularity: 0.0412383	Sterimol/B1: 2.35745	Sterimol/B2: 2.56133	Sterimol/B3: 3.63585
Sterimol/B4: 8.93483	Sterimol/L: 16.2848

Surface and Volume Properties
Accessible surface: 575.003	Positive charged surface: 295.903	Negative charged surface: 279.1	Volume: 311.125
Hydrophobic surface: 413.915	Hydrophilic surface: 161.088

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

Parent related molecule:

MMs02864205
PUBCHEM-ZINC02043928