MMsINC Database Search


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MMsINC code: MMs02358582

Type: Neutral
Formula: C₇H₁₂N₂O₅

SMILES:

OC(=O)C(NC(=O)CN)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4628 kcal/mol

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

Topological Properties
Globularity: 0.0835053	Sterimol/B1: 2.79694	Sterimol/B2: 3.14373	Sterimol/B3: 4.82347
Sterimol/B4: 5.04019	Sterimol/L: 12.2078

Surface and Volume Properties
Accessible surface: 404.311	Positive charged surface: 268.83	Negative charged surface: 135.48	Volume: 175.5
Hydrophobic surface: 114.462	Hydrophilic surface: 289.849

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02358583
NCID-ZINC01737810