MMsINC Database Search


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MMsINC code: MMs03193388

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C17H17NO4/c1-2-13(11-6-4-3-5-7-11)16(20)18-15-9-8-12(19)10-14(15)17(21)22/h3-10,13,19H,2H2,1H3,(H,18,20)(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6601 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.00123	SlogP: 1.888	Reactive groups: 0

Topological Properties
Globularity: 0.154595	Sterimol/B1: 2.2101	Sterimol/B2: 2.86204	Sterimol/B3: 5.35426
Sterimol/B4: 6.94938	Sterimol/L: 14.8219

Surface and Volume Properties
Accessible surface: 535.092	Positive charged surface: 289.252	Negative charged surface: 245.84	Volume: 286.5
Hydrophobic surface: 370.665	Hydrophilic surface: 164.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03193387
PUBCHEM-ZINC05049357