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MMsINC code: MMs00505732

Type: Ionized
Formula: C₁₇H₂₂NO₅-

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C17H23NO5/c1-22-14-8-7-11(9-15(14)23-2)10-18-16(19)12-5-3-4-6-13(12)17(20)21/h7-9,12-13H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2241 kcal/mol

Physical Properties
Molecular Weight: 320.365 g/mol	logS: -2.98384	SlogP: 1.1427	Reactive groups: 0

Topological Properties
Globularity: 0.0999854	Sterimol/B1: 2.62296	Sterimol/B2: 2.81176	Sterimol/B3: 5.6134
Sterimol/B4: 6.67758	Sterimol/L: 16.1941

Surface and Volume Properties
Accessible surface: 571.265	Positive charged surface: 432.457	Negative charged surface: 138.808	Volume: 305.75
Hydrophobic surface: 462.604	Hydrophilic surface: 108.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00505731
CHEMBLOCK-ZINC00615897