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MMsINC code: MMs01970300

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C)c1c2c([nH]c(c2)C(=O)NCCCC(O)=O)c(OC)cc1

InChI:

InChI=1/C15H18N2O5/c1-21-11-5-6-12(22-2)14-9(11)8-10(17-14)15(20)16-7-3-4-13(18)19/h5-6,8,17H,3-4,7H2,1-2H3,(H,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9475 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.15412	SlogP: 1.7797	Reactive groups: 0

Topological Properties
Globularity: 0.00971385	Sterimol/B1: 2.37699	Sterimol/B2: 2.37748	Sterimol/B3: 2.54452
Sterimol/B4: 8.79332	Sterimol/L: 17.8785

Surface and Volume Properties
Accessible surface: 575.76	Positive charged surface: 410.527	Negative charged surface: 158.694	Volume: 283.625
Hydrophobic surface: 393.203	Hydrophilic surface: 182.557

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

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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Ions/Tautomers related molecules

MMs01970301
IBS-ZINC06759919