MMsINC Database Search


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MMsINC code: MMs01500489

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)CCOC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO3/c1-22-16-9-6-14(7-10-16)12-13-23-19(21)18-11-8-15-4-2-3-5-17(15)20-18/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6125 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.38782	SlogP: 3.64287	Reactive groups: 0

Topological Properties
Globularity: 0.0318448	Sterimol/B1: 2.58728	Sterimol/B2: 4.29845	Sterimol/B3: 4.758
Sterimol/B4: 4.77425	Sterimol/L: 20.3266

Surface and Volume Properties
Accessible surface: 593.994	Positive charged surface: 366.501	Negative charged surface: 221.831	Volume: 302.75
Hydrophobic surface: 515.69	Hydrophilic surface: 78.304

Pharmacophoric Properties
Hydrogen bond donors: 0	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.