MMsINC Database Search


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MMsINC code: MMs03265511

Type: Ionized
Formula: C₁₄H₁₆N₃O₆+

SMILES:

OC1c2n(c3c(C(=O)C(=O)C(C)C3=O)c2COC(=O)N)CC1[NH3+]

InChI:

InChI=1/C14H15N3O6/c1-4-10(18)9-7(13(21)11(4)19)5(3-23-14(16)22)8-12(20)6(15)2-17(8)9/h4,6,12,20H,2-3,15H2,1H3,(H2,16,22)/p+1/t4-,6-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5355 kcal/mol

Physical Properties
Molecular Weight: 322.297 g/mol	logS: -1.11742	SlogP: -1.0466	Reactive groups: 0

Topological Properties
Globularity: 0.0805245	Sterimol/B1: 2.27154	Sterimol/B2: 4.19412	Sterimol/B3: 4.68913
Sterimol/B4: 6.21339	Sterimol/L: 13.9017

Surface and Volume Properties
Accessible surface: 511.268	Positive charged surface: 339.777	Negative charged surface: 171.49	Volume: 271.125
Hydrophobic surface: 181.909	Hydrophilic surface: 329.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03265508
PUBCHEM-ZINC05423872