MMsINC Database Search


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MMsINC code: MMs02874923

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(Cc1cc(ccc1)-c1ccccc1N)C(=O)[O-]

InChI:

InChI=1/C15H13NO3/c16-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-14(17)15(18)19/h1-8H,9,16H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6408 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -4.15481	SlogP: 0.79727	Reactive groups: 0

Topological Properties
Globularity: 0.0887426	Sterimol/B1: 2.42881	Sterimol/B2: 2.85523	Sterimol/B3: 3.84944
Sterimol/B4: 6.34226	Sterimol/L: 15.3014

Surface and Volume Properties
Accessible surface: 489.17	Positive charged surface: 257.448	Negative charged surface: 228.795	Volume: 242.375
Hydrophobic surface: 308.869	Hydrophilic surface: 180.301

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

MMs02874922
PUBCHEM-ZINC02135586