MMsINC Database Search


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MMsINC code: MMs02211356

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

OC(=O)c1ccccc1NC(=O)C(=O)NCCO

InChI:

InChI=1/C11H12N2O5/c14-6-5-12-9(15)10(16)13-8-4-2-1-3-7(8)11(17)18/h1-4,14H,5-6H2,(H,12,15)(H,13,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7321 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -1.5264	SlogP: -0.5682	Reactive groups: 0

Topological Properties
Globularity: 0.0242787	Sterimol/B1: 2.97202	Sterimol/B2: 3.11375	Sterimol/B3: 3.23247
Sterimol/B4: 6.48744	Sterimol/L: 14.4783

Surface and Volume Properties
Accessible surface: 468.39	Positive charged surface: 301.663	Negative charged surface: 166.726	Volume: 219.375
Hydrophobic surface: 244.362	Hydrophilic surface: 224.028

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02211357
NANOSIN-ZINC04747931