MMsINC Database Search


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

MMsINC code: MMs00916299

Type: Ionized
Formula: C₁₈H₁₃N₂O₅-

SMILES:

O=C1N(C(C(=O)Nc2ccc(cc2)C(=O)[O-])C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H14N2O5/c1-10(15(21)19-12-8-6-11(7-9-12)18(24)25)20-16(22)13-4-2-3-5-14(13)17(20)23/h2-10H,1H3,(H,19,21)(H,24,25)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2919 kcal/mol

Physical Properties
Molecular Weight: 337.311 g/mol	logS: -4.48822	SlogP: 0.6733	Reactive groups: 0

Topological Properties
Globularity: 0.0741593	Sterimol/B1: 2.10993	Sterimol/B2: 3.22225	Sterimol/B3: 4.50227
Sterimol/B4: 7.28426	Sterimol/L: 17.8567

Surface and Volume Properties
Accessible surface: 564.864	Positive charged surface: 267.95	Negative charged surface: 296.914	Volume: 299.375
Hydrophobic surface: 361.686	Hydrophilic surface: 203.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00916298
CHEMDIV-ZINC03667944