MMsINC Database Search


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MMsINC code: MMs00584549

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C17H19NO3/c1-11-5-6-12(2)14(9-11)18-17(19)13-7-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4085 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -4.09002	SlogP: 3.57294	Reactive groups: 0

Topological Properties
Globularity: 0.0274466	Sterimol/B1: 2.2792	Sterimol/B2: 3.17995	Sterimol/B3: 3.75333
Sterimol/B4: 7.30552	Sterimol/L: 16.0566

Surface and Volume Properties
Accessible surface: 549.11	Positive charged surface: 382.77	Negative charged surface: 166.34	Volume: 284.75
Hydrophobic surface: 502.713	Hydrophilic surface: 46.397

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.