MMsINC Database Search


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MMsINC code: MMs01746045

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1ccc(NC(=O)CC(Cc2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C19H21NO4/c1-2-24-17-10-8-16(9-11-17)20-18(21)13-15(19(22)23)12-14-6-4-3-5-7-14/h3-11,15H,2,12-13H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3624 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.42817	SlogP: 3.35737	Reactive groups: 0

Topological Properties
Globularity: 0.046742	Sterimol/B1: 2.45463	Sterimol/B2: 3.56679	Sterimol/B3: 3.96555
Sterimol/B4: 5.21766	Sterimol/L: 19.9282

Surface and Volume Properties
Accessible surface: 606.492	Positive charged surface: 386.747	Negative charged surface: 219.745	Volume: 319
Hydrophobic surface: 477.757	Hydrophilic surface: 128.735

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

MMs01746046
IBS-ZINC00524478