MMsINC Database Search


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

MMsINC code: MMs00635526

Type: Ionized
Formula: C₁₇H₂₀NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)CC2(CCCC2)CC(=O)[O-])cc1)C

InChI:

InChI=1/C17H21NO5/c1-23-16(22)12-4-6-13(7-5-12)18-14(19)10-17(11-15(20)21)8-2-3-9-17/h4-7H,2-3,8-11H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2807 kcal/mol

Physical Properties
Molecular Weight: 318.349 g/mol	logS: -4.14944	SlogP: 1.5022	Reactive groups: 0

Topological Properties
Globularity: 0.0472421	Sterimol/B1: 2.98944	Sterimol/B2: 3.10645	Sterimol/B3: 3.84261
Sterimol/B4: 6.24457	Sterimol/L: 17.3997

Surface and Volume Properties
Accessible surface: 550.876	Positive charged surface: 356.297	Negative charged surface: 194.579	Volume: 300.5
Hydrophobic surface: 418.809	Hydrophilic surface: 132.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00635525
CHEMBRIDGE-ZINC00618913