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MMsINC code: MMs01877242

Type: Tautomer
Formula: C₂₀H₂₆N₂O₅

SMILES:

OC1=C(C(=O)C)C(N(CCCCCC(O)=O)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,18,26H,4-7,12H2,1-3H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0919 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -2.51254	SlogP: 2.7775	Reactive groups: 1

Topological Properties
Globularity: 0.124736	Sterimol/B1: 2.9377	Sterimol/B2: 4.41585	Sterimol/B3: 6.03229
Sterimol/B4: 7.16532	Sterimol/L: 16.3985

Surface and Volume Properties
Accessible surface: 631.578	Positive charged surface: 451.002	Negative charged surface: 180.576	Volume: 358.875
Hydrophobic surface: 416.058	Hydrophilic surface: 215.52

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:

MMs01877241
IBS-ZINC04042899