MMsINC Database Search


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MMsINC code: MMs02686254

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1CCOc2c1cc(cc2)C(NC(=O)c1ccccc1C)C

InChI:

InChI=1/C18H19NO3/c1-12-5-3-4-6-15(12)18(20)19-13(2)14-7-8-16-17(11-14)22-10-9-21-16/h3-8,11,13H,9-10H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.353 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.34964	SlogP: 3.35272	Reactive groups: 0

Topological Properties
Globularity: 0.0664067	Sterimol/B1: 2.58755	Sterimol/B2: 2.92981	Sterimol/B3: 4.91186
Sterimol/B4: 6.66766	Sterimol/L: 16.5494

Surface and Volume Properties
Accessible surface: 549.131	Positive charged surface: 359.527	Negative charged surface: 189.604	Volume: 291
Hydrophobic surface: 487.712	Hydrophilic surface: 61.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.