MMsINC Database Search


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MMsINC code: MMs03288463

Type: Neutral
Formula: C₇H₁₂N₂O₅

SMILES:

OC(=O)CCC(N)C(=O)NCC(O)=O

InChI:

InChI=1/C7H12N2O5/c8-4(1-2-5(10)11)7(14)9-3-6(12)13/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6054 kcal/mol

Physical Properties
Molecular Weight: 204.182 g/mol	logS: 0.47016	SlogP: -1.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0636371	Sterimol/B1: 2.68046	Sterimol/B2: 3.24371	Sterimol/B3: 3.51734
Sterimol/B4: 4.40972	Sterimol/L: 13.5965

Surface and Volume Properties
Accessible surface: 409.337	Positive charged surface: 268.309	Negative charged surface: 141.028	Volume: 173.375
Hydrophobic surface: 110.283	Hydrophilic surface: 299.054

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

MMs03288464
PUBCHEM-ZINC05500894