MMsINC Database Search


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MMsINC code: MMs02216075

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)N)CO

InChI:

InChI=1/C11H14N2O4/c12-10(15)9(6-14)13-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H2,12,15)(H,13,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4161 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -1.68385	SlogP: 0.0254	Reactive groups: 0

Topological Properties
Globularity: 0.0682129	Sterimol/B1: 2.75435	Sterimol/B2: 3.54928	Sterimol/B3: 3.89489
Sterimol/B4: 4.2161	Sterimol/L: 14.7065

Surface and Volume Properties
Accessible surface: 476.209	Positive charged surface: 305.207	Negative charged surface: 171.002	Volume: 221.125
Hydrophobic surface: 276.662	Hydrophilic surface: 199.547

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.