MMsINC Database Search


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MMsINC code: MMs02910129

Type: Ionized
Formula: C₇H₁₁N₂O₄-

SMILES:

O=C(NCC(=O)NCC(=O)[O-])CC

InChI:

InChI=1/C7H12N2O4/c1-2-5(10)8-3-6(11)9-4-7(12)13/h2-4H2,1H3,(H,8,10)(H,9,11)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.514 kcal/mol

Physical Properties
Molecular Weight: 187.175 g/mol	logS: -0.4011	SlogP: -2.6213	Reactive groups: 0

Topological Properties
Globularity: 0.021157	Sterimol/B1: 2.37354	Sterimol/B2: 2.40269	Sterimol/B3: 3.28504
Sterimol/B4: 3.52015	Sterimol/L: 15.0818

Surface and Volume Properties
Accessible surface: 400.225	Positive charged surface: 247.563	Negative charged surface: 152.662	Volume: 168.875
Hydrophobic surface: 181.575	Hydrophilic surface: 218.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02910128
PUBCHEM-ZINC02689476