MMsINC Database Search


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

PUBCHEM-ZINC02674127

MMsINC code: MMs02908996

Type: Ionized
Formula: C₂₁H₁₆N₂O₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H18N2O5/c24-19(25)11-10-17(21(27)28)23-20(26)15-12-18(13-6-2-1-3-7-13)22-16-9-5-4-8-14(15)16/h1-9,12,17H,10-11H2,(H,23,26)(H,24,25)(H,27,28)/p-2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6596 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.368 g/mol	logS: -5.111	SlogP: 0.2802	Reactive groups: 0

Topological Properties
Globularity: 0.128592	Sterimol/B1: 2.38888	Sterimol/B2: 4.91042	Sterimol/B3: 5.02372
Sterimol/B4: 10.9083	Sterimol/L: 14.6075

Surface and Volume Properties
Accessible surface: 631.71	Positive charged surface: 300.163	Negative charged surface: 320.757	Volume: 343.625
Hydrophobic surface: 412.669	Hydrophilic surface: 219.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02908995
PUBCHEM-ZINC02674127