MMsINC Database Search


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MMsINC code: MMs00081183

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1CCOc2c1cc(NC(=O)c1c(cc(cc1C)C)C)cc2

InChI:

InChI=1/C18H19NO3/c1-11-8-12(2)17(13(3)9-11)18(20)19-14-4-5-15-16(10-14)22-7-6-21-15/h4-5,8-10H,6-7H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5703 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -5.02623	SlogP: 3.63536	Reactive groups: 0

Topological Properties
Globularity: 0.0481077	Sterimol/B1: 2.7666	Sterimol/B2: 4.04062	Sterimol/B3: 4.4826
Sterimol/B4: 4.84139	Sterimol/L: 17.2927

Surface and Volume Properties
Accessible surface: 543.263	Positive charged surface: 359.215	Negative charged surface: 184.048	Volume: 292.625
Hydrophobic surface: 490.967	Hydrophilic surface: 52.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.