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MMsINC code: MMs00569325

Type: Ionized
Formula: C₁₇H₁₈NO₄-

SMILES:

OC(C#Cc1ccc(cc1)C(=O)N1CCCC1C(=O)[O-])(C)C

InChI:

InChI=1/C17H19NO4/c1-17(2,22)10-9-12-5-7-13(8-6-12)15(19)18-11-3-4-14(18)16(20)21/h5-8,14,22H,3-4,11H2,1-2H3,(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9176 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -3.58737	SlogP: 0.163508	Reactive groups: 0

Topological Properties
Globularity: 0.065346	Sterimol/B1: 2.87644	Sterimol/B2: 3.57026	Sterimol/B3: 4.92155
Sterimol/B4: 4.94476	Sterimol/L: 17.0311

Surface and Volume Properties
Accessible surface: 569.992	Positive charged surface: 335.361	Negative charged surface: 234.631	Volume: 292.25
Hydrophobic surface: 383.436	Hydrophilic surface: 186.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00569324
CHEMBLOCK-ZINC04689360