MMsINC Database Search


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MMsINC code: MMs01904747

Type: Ionized
Formula: C₁₈H₁₉N₂O₇-

SMILES:

OC1=C(C(=O)C)C(N(CCCCCC(=O)[O-])C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N2O7/c1-11(21)15-16(12-6-8-13(9-7-12)20(26)27)19(18(25)17(15)24)10-4-2-3-5-14(22)23/h6-9,16,24H,2-5,10H2,1H3,(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5462 kcal/mol

Physical Properties
Molecular Weight: 375.357 g/mol	logS: -3.63581	SlogP: 1.285	Reactive groups: 1

Topological Properties
Globularity: 0.127338	Sterimol/B1: 2.74544	Sterimol/B2: 4.94522	Sterimol/B3: 5.43933
Sterimol/B4: 7.22299	Sterimol/L: 16.8889

Surface and Volume Properties
Accessible surface: 615.829	Positive charged surface: 321.792	Negative charged surface: 294.037	Volume: 333.125
Hydrophobic surface: 320.149	Hydrophilic surface: 295.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01904742
IBS-ZINC04888343