MMsINC Database Search


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MMsINC code: MMs00496887

Type: Ionized
Formula: C₁₇H₁₆NO₆-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)COc2ccccc2)cc1OC

InChI:

InChI=1/C17H17NO6/c1-22-14-8-12(17(20)21)13(9-15(14)23-2)18-16(19)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(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)=71.3215 kcal/mol

Physical Properties
Molecular Weight: 330.316 g/mol	logS: -3.7623	SlogP: 1.0848	Reactive groups: 0

Topological Properties
Globularity: 0.00592393	Sterimol/B1: 2.39029	Sterimol/B2: 2.39045	Sterimol/B3: 4.47235
Sterimol/B4: 6.92034	Sterimol/L: 18.8337

Surface and Volume Properties
Accessible surface: 592.237	Positive charged surface: 376.339	Negative charged surface: 215.898	Volume: 304.5
Hydrophobic surface: 455.045	Hydrophilic surface: 137.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00496886
CHEMBLOCK-ZINC00094004