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MMsINC code: MMs01904743

Type: Tautomer
Formula: C₁₈H₂₀N₂O₇

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)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3111 kcal/mol

Physical Properties
Molecular Weight: 376.365 g/mol	logS: -3.37536	SlogP: 2.6197	Reactive groups: 1

Topological Properties
Globularity: 0.100935	Sterimol/B1: 2.88348	Sterimol/B2: 4.1746	Sterimol/B3: 6.17753
Sterimol/B4: 6.39107	Sterimol/L: 16.3868

Surface and Volume Properties
Accessible surface: 597.379	Positive charged surface: 336.64	Negative charged surface: 260.739	Volume: 330.375
Hydrophobic surface: 300.707	Hydrophilic surface: 296.672

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Parent related molecule:

MMs01904742
IBS-ZINC04888343