MMsINC Database Search


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MMsINC code: MMs00082392

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O1c2c(ccc(OCC(=O)NC3CCCCCC3)c2)C(=CC1=O)C

InChI:

InChI=1/C19H23NO4/c1-13-10-19(22)24-17-11-15(8-9-16(13)17)23-12-18(21)20-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6943 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -5.31071	SlogP: 3.2267	Reactive groups: 0

Topological Properties
Globularity: 0.0243199	Sterimol/B1: 2.17245	Sterimol/B2: 2.84882	Sterimol/B3: 3.68083
Sterimol/B4: 6.34936	Sterimol/L: 19.1416

Surface and Volume Properties
Accessible surface: 599.425	Positive charged surface: 389.137	Negative charged surface: 210.288	Volume: 317.875
Hydrophobic surface: 480.146	Hydrophilic surface: 119.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.