MMsINC Database Search


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MMsINC code: MMs00610587

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C17H17NO4/c1-11-3-4-13(9-12(11)2)17(21)18-14-5-7-15(8-6-14)22-10-16(19)20/h3-9H,10H2,1-2H3,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4841 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.60938	SlogP: 1.68444	Reactive groups: 0

Topological Properties
Globularity: 0.0199108	Sterimol/B1: 2.7815	Sterimol/B2: 2.84629	Sterimol/B3: 3.09427
Sterimol/B4: 5.32019	Sterimol/L: 18.7851

Surface and Volume Properties
Accessible surface: 562.357	Positive charged surface: 300.162	Negative charged surface: 262.195	Volume: 287.375
Hydrophobic surface: 417.106	Hydrophilic surface: 145.251

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

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Parent related molecule:

MMs00610586
CHEMBRIDGE-ZINC00367831