MMsINC Database Search


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MMsINC code: MMs02337019

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)C(NC(=O)C)CC(=O)Nc1ccccc1

InChI:

InChI=1/C12H14N2O4/c1-8(15)13-10(12(17)18)7-11(16)14-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,15)(H,14,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5288 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.64466	SlogP: 0.6045	Reactive groups: 0

Topological Properties
Globularity: 0.0906107	Sterimol/B1: 2.24102	Sterimol/B2: 2.70458	Sterimol/B3: 4.16305
Sterimol/B4: 7.36779	Sterimol/L: 13.4943

Surface and Volume Properties
Accessible surface: 477.518	Positive charged surface: 284.272	Negative charged surface: 193.246	Volume: 227.625
Hydrophobic surface: 313.636	Hydrophilic surface: 163.882

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02337020
NCID-ZINC01709640