MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00570029

Type: Ionized
Formula: C₁₉H₂₂NO₄-

SMILES:

OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CC)C(=O)[O-]

InChI:

InChI=1/C19H23NO4/c1-2-16(18(22)23)20-17(21)15-8-6-14(7-9-15)10-13-19(24)11-4-3-5-12-19/h6-9,16,24H,2-5,11-12H2,1H3,(H,20,21)(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1666 kcal/mol

Physical Properties
Molecular Weight: 328.388 g/mol	logS: -4.48668	SlogP: 0.991608	Reactive groups: 0

Topological Properties
Globularity: 0.0585782	Sterimol/B1: 2.27471	Sterimol/B2: 3.51569	Sterimol/B3: 4.51898
Sterimol/B4: 6.19543	Sterimol/L: 17.9184

Surface and Volume Properties
Accessible surface: 616.391	Positive charged surface: 384.324	Negative charged surface: 232.067	Volume: 325.5
Hydrophobic surface: 441.245	Hydrophilic surface: 175.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00570028
CHEMBLOCK-ZINC04694018