MMsINC Database Search


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MMsINC code: MMs00799122

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC)c1cc(ccc1)C(=O)NCc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9384 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.6459	SlogP: 2.9799	Reactive groups: 0

Topological Properties
Globularity: 0.0350654	Sterimol/B1: 3.53955	Sterimol/B2: 3.80697	Sterimol/B3: 4.11123
Sterimol/B4: 4.57333	Sterimol/L: 19.5299

Surface and Volume Properties
Accessible surface: 571.357	Positive charged surface: 344.38	Negative charged surface: 226.977	Volume: 287.125
Hydrophobic surface: 397.585	Hydrophilic surface: 173.772

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00799123
CHEMBRIDGE-ZINC04841869