MMsINC Database Search


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MMsINC code: MMs02354522

Type: Neutral
Formula: C₇H₁₂N₂O₄

SMILES:

OC(=O)C(NC(=O)C)CCC(=O)N

InChI:

InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6747 kcal/mol

Physical Properties
Molecular Weight: 188.183 g/mol	logS: -0.12856	SlogP: -1.1588	Reactive groups: 0

Topological Properties
Globularity: 0.0889063	Sterimol/B1: 2.3122	Sterimol/B2: 2.58671	Sterimol/B3: 3.39435
Sterimol/B4: 7.43461	Sterimol/L: 11.4546

Surface and Volume Properties
Accessible surface: 385.774	Positive charged surface: 248.04	Negative charged surface: 137.735	Volume: 167.625
Hydrophobic surface: 147.185	Hydrophilic surface: 238.589

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

MMs02354523
NCID-ZINC01731762