MMsINC Database Search


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MMsINC code: MMs02356377

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(Nc1ccccc1)C(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-14(16-12-9-5-2-6-10-12)13(15(18)19)11-7-3-1-4-8-11/h1-10,13H,(H,16,17)(H,18,19)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3936 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.54719	SlogP: 1.1588	Reactive groups: 0

Topological Properties
Globularity: 0.141947	Sterimol/B1: 2.17787	Sterimol/B2: 3.20227	Sterimol/B3: 4.64668
Sterimol/B4: 6.74788	Sterimol/L: 14.2023

Surface and Volume Properties
Accessible surface: 479.33	Positive charged surface: 230.538	Negative charged surface: 248.792	Volume: 242
Hydrophobic surface: 378.546	Hydrophilic surface: 100.784

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

MMs02356376
NCID-ZINC01733986