MMsINC Database Search


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MMsINC code: MMs01225801

Type: Ionized
Formula: C₁₇H₂₁N₂O₄-

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CC1(CCCC1)CC(=O)[O-]

InChI:

InChI=1/C17H22N2O4/c1-12(20)18-13-4-6-14(7-5-13)19-15(21)10-17(11-16(22)23)8-2-3-9-17/h4-7H,2-3,8-11H2,1H3,(H,18,20)(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9674 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.97716	SlogP: 1.674	Reactive groups: 0

Topological Properties
Globularity: 0.0398557	Sterimol/B1: 3.02746	Sterimol/B2: 3.77834	Sterimol/B3: 3.7942
Sterimol/B4: 5.35545	Sterimol/L: 18.2815

Surface and Volume Properties
Accessible surface: 559.466	Positive charged surface: 343.189	Negative charged surface: 216.277	Volume: 304.25
Hydrophobic surface: 412.929	Hydrophilic surface: 146.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01225800
ENAMINE-ZINC00155558