MMsINC Database Search


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MMsINC code: MMs02910130

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

Oc1ccccc1C(=O)NCC(=O)NCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0916 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -1.33747	SlogP: -0.6772	Reactive groups: 0

Topological Properties
Globularity: 0.00757824	Sterimol/B1: 2.4101	Sterimol/B2: 2.49143	Sterimol/B3: 2.56326
Sterimol/B4: 5.90683	Sterimol/L: 16.6995

Surface and Volume Properties
Accessible surface: 472.948	Positive charged surface: 287.128	Negative charged surface: 185.82	Volume: 219.375
Hydrophobic surface: 232.705	Hydrophilic surface: 240.243

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

MMs02910131
PUBCHEM-ZINC02689481