MMsINC Database Search


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MMsINC code: MMs01584451

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1c(cccc1CC)CC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.04 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.75247	SlogP: 3.31244	Reactive groups: 0

Topological Properties
Globularity: 0.0775585	Sterimol/B1: 2.51375	Sterimol/B2: 3.32726	Sterimol/B3: 4.13177
Sterimol/B4: 9.00412	Sterimol/L: 16.7573

Surface and Volume Properties
Accessible surface: 601.561	Positive charged surface: 371.419	Negative charged surface: 230.142	Volume: 320.75
Hydrophobic surface: 454.399	Hydrophilic surface: 147.162

Pharmacophoric Properties
Hydrogen bond donors: 2	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.