MMsINC Database Search


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MMsINC code: MMs00654967

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1cccc1CNC(=O)c1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C18H17NO3/c1-2-21-16-10-9-13-6-3-4-8-15(13)17(16)18(20)19-12-14-7-5-11-22-14/h3-11H,2,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9274 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -5.30595	SlogP: 4.0279	Reactive groups: 0

Topological Properties
Globularity: 0.100693	Sterimol/B1: 2.44453	Sterimol/B2: 3.56978	Sterimol/B3: 3.97178
Sterimol/B4: 10.6761	Sterimol/L: 13.9903

Surface and Volume Properties
Accessible surface: 563.435	Positive charged surface: 312.06	Negative charged surface: 240.843	Volume: 289.25
Hydrophobic surface: 480.979	Hydrophilic surface: 82.456

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.