MMsINC Database Search


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MMsINC code: MMs00115405

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO3/c1-13-4-6-14(7-5-13)19(21)20-9-8-15-10-17(22-2)18(23-3)11-16(15)12-20/h4-7,10-11H,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.608 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.95147	SlogP: 3.47709	Reactive groups: 0

Topological Properties
Globularity: 0.095099	Sterimol/B1: 2.96932	Sterimol/B2: 4.47755	Sterimol/B3: 4.77958
Sterimol/B4: 6.96016	Sterimol/L: 16.1767

Surface and Volume Properties
Accessible surface: 572.169	Positive charged surface: 413.508	Negative charged surface: 158.661	Volume: 310.25
Hydrophobic surface: 521.005	Hydrophilic surface: 51.164

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.