MMsINC Database Search


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MMsINC code: MMs00314079

Type: Ionized
Formula: C₉H₁₃N₂O₄-

SMILES:

O=C1N(CCC)C(=O)NC1CCC(=O)[O-]

InChI:

InChI=1/C9H14N2O4/c1-2-5-11-8(14)6(10-9(11)15)3-4-7(12)13/h6H,2-5H2,1H3,(H,10,15)(H,12,13)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4311 kcal/mol

Physical Properties
Molecular Weight: 213.213 g/mol	logS: -0.90345	SlogP: -1.1531	Reactive groups: 0

Topological Properties
Globularity: 0.0588096	Sterimol/B1: 3.01884	Sterimol/B2: 3.24107	Sterimol/B3: 3.30265
Sterimol/B4: 4.46942	Sterimol/L: 14.7549

Surface and Volume Properties
Accessible surface: 417.62	Positive charged surface: 254.46	Negative charged surface: 163.16	Volume: 192.75
Hydrophobic surface: 199.667	Hydrophilic surface: 217.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00314078
ASINEX-ZINC04169253