MMsINC Database Search


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MMsINC code: MMs01964773

Type: Ionized
Formula: C₁₇H₁₈NO₄-

SMILES:

o1cc(c2c1cc(cc2)C)CC(=O)N1CCC(CC1)C(=O)[O-]

InChI:

InChI=1/C17H19NO4/c1-11-2-3-14-13(10-22-15(14)8-11)9-16(19)18-6-4-12(5-7-18)17(20)21/h2-3,8,10,12H,4-7,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7451 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -3.97089	SlogP: 1.27219	Reactive groups: 0

Topological Properties
Globularity: 0.0672491	Sterimol/B1: 3.04342	Sterimol/B2: 3.58067	Sterimol/B3: 3.90879
Sterimol/B4: 6.8778	Sterimol/L: 16.5647

Surface and Volume Properties
Accessible surface: 542.611	Positive charged surface: 330.371	Negative charged surface: 208.639	Volume: 286.75
Hydrophobic surface: 418.646	Hydrophilic surface: 123.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01964772
IBS-ZINC06669428