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MMsINC code: MMs02852149

Type: Ionized
Formula: C₉H₁₅N₂O₄-

SMILES:

O=C(NC(CCCNC(=O)C)C(=O)[O-])C

InChI:

InChI=1/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5902 kcal/mol

Physical Properties
Molecular Weight: 215.229 g/mol	logS: -0.61023	SlogP: -1.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0611084	Sterimol/B1: 2.96205	Sterimol/B2: 3.05917	Sterimol/B3: 4.0383
Sterimol/B4: 5.99681	Sterimol/L: 13.1569

Surface and Volume Properties
Accessible surface: 449.15	Positive charged surface: 273.032	Negative charged surface: 176.118	Volume: 204.25
Hydrophobic surface: 263.785	Hydrophilic surface: 185.365

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02852148
PUBCHEM-ZINC02015965