MMsINC Database Search


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MMsINC code: MMs00237826

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(Cc1ccc(NC(=O)CCC(O)=O)cc1)c1ccccc1

InChI:

InChI=1/C17H17NO4/c19-16(10-11-17(20)21)18-14-8-6-13(7-9-14)12-22-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1615 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.16493	SlogP: 3.3353	Reactive groups: 0

Topological Properties
Globularity: 0.0351351	Sterimol/B1: 2.74423	Sterimol/B2: 3.5133	Sterimol/B3: 3.60443
Sterimol/B4: 4.79078	Sterimol/L: 20.6421

Surface and Volume Properties
Accessible surface: 575.297	Positive charged surface: 344.257	Negative charged surface: 231.04	Volume: 287.25
Hydrophobic surface: 425.103	Hydrophilic surface: 150.194

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

MMs00237827
ASINEX-ZINC01332314