MMsINC Database Search


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

MMsINC code: MMs02533800

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1C(=O)[O-])\C=N\O

InChI:

InChI=1/C15H13NO4/c17-15(18)13-8-12(9-16-19)6-7-14(13)20-10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,18)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2761 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.25434	SlogP: 1.7036	Reactive groups: 0

Topological Properties
Globularity: 0.0144814	Sterimol/B1: 2.64043	Sterimol/B2: 3.13262	Sterimol/B3: 3.87252
Sterimol/B4: 5.24814	Sterimol/L: 16.8968

Surface and Volume Properties
Accessible surface: 501.278	Positive charged surface: 257.303	Negative charged surface: 243.976	Volume: 253.125
Hydrophobic surface: 324.581	Hydrophilic surface: 176.697

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

MMs02533799
NIH-ZINC04278418