MMsINC Database Search


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MMsINC code: MMs01178825

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(Cc1ccccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0456 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.68341	SlogP: 3.19119	Reactive groups: 0

Topological Properties
Globularity: 0.122913	Sterimol/B1: 2.41335	Sterimol/B2: 3.92654	Sterimol/B3: 5.24655
Sterimol/B4: 6.07822	Sterimol/L: 15.9438

Surface and Volume Properties
Accessible surface: 549.865	Positive charged surface: 368.819	Negative charged surface: 181.047	Volume: 294.375
Hydrophobic surface: 467.847	Hydrophilic surface: 82.018

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.