MMsINC Database Search


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MMsINC code: MMs02874797

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(Cc1ccccc1-c1ccccc1N)C(=O)[O-]

InChI:

InChI=1/C15H13NO3/c16-13-8-4-3-7-12(13)11-6-2-1-5-10(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)=86.1359 kcal/mol

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

Topological Properties
Globularity: 0.262106	Sterimol/B1: 3.37866	Sterimol/B2: 3.38697	Sterimol/B3: 3.99423
Sterimol/B4: 7.36325	Sterimol/L: 12.2299

Surface and Volume Properties
Accessible surface: 460.156	Positive charged surface: 242.651	Negative charged surface: 217.1	Volume: 243.375
Hydrophobic surface: 297.968	Hydrophilic surface: 162.188

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:

MMs02874796
PUBCHEM-ZINC02135389