MMsINC Database Search


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MMsINC code: MMs01527687

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CC(=O)N

InChI:

InChI=1/C11H12N2O4/c12-9(14)6-8(11(16)17)13-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,14)(H,13,15)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9764 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -1.68733	SlogP: -0.255	Reactive groups: 0

Topological Properties
Globularity: 0.0989795	Sterimol/B1: 2.94087	Sterimol/B2: 3.61435	Sterimol/B3: 4.02985
Sterimol/B4: 5.42586	Sterimol/L: 12.4347

Surface and Volume Properties
Accessible surface: 448.125	Positive charged surface: 254.667	Negative charged surface: 193.458	Volume: 212.75
Hydrophobic surface: 231.671	Hydrophilic surface: 216.454

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

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Ions/Tautomers related molecules

MMs01527688
ENAMINE-ZINC03886118