MMsINC Database Search


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MMsINC code: MMs00072947

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C(OCC)=O)CC

InChI:

InChI=1/C17H19NO3/c1-3-18-14-9-8-11(17(20)21-4-2)10-13(14)12-6-5-7-15(19)16(12)18/h8-10H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9379 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.33033	SlogP: 3.62327	Reactive groups: 0

Topological Properties
Globularity: 0.0303585	Sterimol/B1: 2.07742	Sterimol/B2: 2.4775	Sterimol/B3: 3.71466
Sterimol/B4: 8.27792	Sterimol/L: 16.3082

Surface and Volume Properties
Accessible surface: 534.215	Positive charged surface: 360.149	Negative charged surface: 168.845	Volume: 283.125
Hydrophobic surface: 413.476	Hydrophilic surface: 120.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.