MMsINC Database Search


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MMsINC code: MMs00456578

Type: Ionized
Formula: C₁₀H₁₅N₂O₅-

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])C1[NH2+]CCC1

InChI:

InChI=1/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.56732 kcal/mol

Physical Properties
Molecular Weight: 243.239 g/mol	logS: -0.65431	SlogP: -4.523	Reactive groups: 0

Topological Properties
Globularity: 0.152593	Sterimol/B1: 2.71668	Sterimol/B2: 4.09767	Sterimol/B3: 4.21442
Sterimol/B4: 4.92992	Sterimol/L: 12.0132

Surface and Volume Properties
Accessible surface: 419.591	Positive charged surface: 267.05	Negative charged surface: 152.541	Volume: 212.125
Hydrophobic surface: 212.433	Hydrophilic surface: 207.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs00456577
AURORAFEINCHEMIE-ZINC03776573