MMsINC Database Search


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MMsINC code: MMs00482304

Type: Neutral
Formula: C₇H₁₂N₂O₅

SMILES:

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

InChI:

InChI=1/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.761 kcal/mol

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

Topological Properties
Globularity: 0.0457626	Sterimol/B1: 2.72877	Sterimol/B2: 2.83121	Sterimol/B3: 3.00251
Sterimol/B4: 4.07049	Sterimol/L: 14.3736

Surface and Volume Properties
Accessible surface: 405.892	Positive charged surface: 262.033	Negative charged surface: 143.858	Volume: 176
Hydrophobic surface: 106.926	Hydrophilic surface: 298.966

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

MMs00482305
BACHEM-ZINC01576202