MMsINC Database Search


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MMsINC code: MMs00724134

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1c2c(cc1C(=O)NCCOc1c(cccc1C)C)cccc2

InChI:

InChI=1/C19H19NO3/c1-13-6-5-7-14(2)18(13)22-11-10-20-19(21)17-12-15-8-3-4-9-16(15)23-17/h3-9,12H,10-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5183 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.29492	SlogP: 3.85844	Reactive groups: 0

Topological Properties
Globularity: 0.0306169	Sterimol/B1: 2.62671	Sterimol/B2: 2.91349	Sterimol/B3: 4.25629
Sterimol/B4: 7.03055	Sterimol/L: 17.4342

Surface and Volume Properties
Accessible surface: 579.783	Positive charged surface: 347.43	Negative charged surface: 227.191	Volume: 307.375
Hydrophobic surface: 530.362	Hydrophilic surface: 49.421

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.