MMsINC Database Search


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MMsINC code: MMs03950941

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(C)c1ccccc1CC(=O)Nc1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C17H17NO5/c1-22-15-5-3-2-4-12(15)10-16(19)18-13-6-8-14(9-7-13)23-11-17(20)21/h2-9H,10-11H2,1H3,(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)=75.8496 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.77339	SlogP: 1.00507	Reactive groups: 0

Topological Properties
Globularity: 0.0770677	Sterimol/B1: 1.969	Sterimol/B2: 2.71969	Sterimol/B3: 5.05317
Sterimol/B4: 7.47417	Sterimol/L: 16.8509

Surface and Volume Properties
Accessible surface: 561.031	Positive charged surface: 323.397	Negative charged surface: 237.634	Volume: 294.625
Hydrophobic surface: 420.402	Hydrophilic surface: 140.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03950940
VITASM-ZINC00452947