MMsINC Database Search


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MMsINC code: MMs00185519

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1CCN(CC1)C(=O)c1cc(ccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO3/c1-21-17-7-5-14(6-8-17)15-3-2-4-16(13-15)18(20)19-9-11-22-12-10-19/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.985 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.19326	SlogP: 2.8346	Reactive groups: 0

Topological Properties
Globularity: 0.0528844	Sterimol/B1: 2.28421	Sterimol/B2: 3.67037	Sterimol/B3: 4.16414
Sterimol/B4: 7.31616	Sterimol/L: 16.4204

Surface and Volume Properties
Accessible surface: 544.924	Positive charged surface: 367.598	Negative charged surface: 166.088	Volume: 292.875
Hydrophobic surface: 487.285	Hydrophilic surface: 57.639

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.