MMsINC Database Search


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MMsINC code: MMs02238543

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

OC(=O)C(NC(=O)NCC(O)=O)Cc1ccccc1

InChI:

InChI=1/C12H14N2O5/c15-10(16)7-13-12(19)14-9(11(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0488 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -1.42538	SlogP: 0.06607	Reactive groups: 1

Topological Properties
Globularity: 0.111254	Sterimol/B1: 2.52018	Sterimol/B2: 3.12834	Sterimol/B3: 3.72162
Sterimol/B4: 9.14412	Sterimol/L: 13.3298

Surface and Volume Properties
Accessible surface: 492.882	Positive charged surface: 287.21	Negative charged surface: 205.672	Volume: 237
Hydrophobic surface: 249.575	Hydrophilic surface: 243.307

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs02238544
NCID-ZINC01581098