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MMsINC code: MMs00570028

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CC)C(O)=O

InChI:

InChI=1/C19H23NO4/c1-2-16(18(22)23)20-17(21)15-8-6-14(7-9-15)10-13-19(24)11-4-3-5-12-19/h6-9,16,24H,2-5,11-12H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7675 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -4.22623	SlogP: 2.32631	Reactive groups: 0

Topological Properties
Globularity: 0.0713859	Sterimol/B1: 2.53904	Sterimol/B2: 2.78096	Sterimol/B3: 5.60844
Sterimol/B4: 6.04934	Sterimol/L: 17.1096

Surface and Volume Properties
Accessible surface: 614.982	Positive charged surface: 392.82	Negative charged surface: 222.161	Volume: 324.5
Hydrophobic surface: 430.73	Hydrophilic surface: 184.252

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00570029
CHEMBLOCK-ZINC04694018