MMsINC Database Search


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MMsINC code: MMs01436897

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)CCCC(=O)c1ccccc1

InChI:

InChI=1/C19H17NO3/c21-18(14-7-2-1-3-8-14)11-6-12-23-19(22)17-13-15-9-4-5-10-16(15)20-17/h1-5,7-10,13,20H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9129 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.39237	SlogP: 3.9878	Reactive groups: 0

Topological Properties
Globularity: 0.00407989	Sterimol/B1: 2.37332	Sterimol/B2: 2.37707	Sterimol/B3: 4.05359
Sterimol/B4: 4.33858	Sterimol/L: 20.9227

Surface and Volume Properties
Accessible surface: 594.795	Positive charged surface: 336.319	Negative charged surface: 252.436	Volume: 300.875
Hydrophobic surface: 491.614	Hydrophilic surface: 103.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.