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MMsINC code: MMs02572230

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(O)=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C19H21NO4/c1-2-3-4-14-5-9-16(10-6-14)20-19(23)15-7-11-17(12-8-15)24-13-18(21)22/h5-12H,2-4,13H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5541 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.42067	SlogP: 3.74487	Reactive groups: 0

Topological Properties
Globularity: 0.0195184	Sterimol/B1: 2.4408	Sterimol/B2: 3.59354	Sterimol/B3: 4.54783
Sterimol/B4: 4.72383	Sterimol/L: 22.5755

Surface and Volume Properties
Accessible surface: 627.321	Positive charged surface: 388.705	Negative charged surface: 238.617	Volume: 321.25
Hydrophobic surface: 454.071	Hydrophilic surface: 173.25

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

MMs02572231
OTAVA-ZINC01943539