MMsINC Database Search


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MMsINC code: MMs00274876

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

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

InChI:

InChI=1/C16H15NO3/c18-14(19)11-17-16(20)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2562 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.49123	SlogP: 0.6846	Reactive groups: 0

Topological Properties
Globularity: 0.233108	Sterimol/B1: 2.53866	Sterimol/B2: 3.62286	Sterimol/B3: 3.83784
Sterimol/B4: 8.54659	Sterimol/L: 14.1894

Surface and Volume Properties
Accessible surface: 514.34	Positive charged surface: 267.866	Negative charged surface: 246.474	Volume: 261.375
Hydrophobic surface: 385.65	Hydrophilic surface: 128.69

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:

MMs00274875
ASINEX-ZINC02565413