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MMsINC code: MMs00095219

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1)CC

InChI:

InChI=1/C17H21NO5/c1-2-23-17(22)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,2-6H2,1H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1043 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -3.38753	SlogP: 2.6928	Reactive groups: 0

Topological Properties
Globularity: 0.0426904	Sterimol/B1: 2.58995	Sterimol/B2: 3.77243	Sterimol/B3: 4.31921
Sterimol/B4: 5.68953	Sterimol/L: 18.9121

Surface and Volume Properties
Accessible surface: 580.302	Positive charged surface: 393.456	Negative charged surface: 186.846	Volume: 300.375
Hydrophobic surface: 417.265	Hydrophilic surface: 163.037

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00095220
ASINEX-ZINC00233234