MMsINC Database Search


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MMsINC code: MMs00279539

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

o1c(C)c(cc1C)C(=O)Nc1cc(OCCC)ccc1

InChI:

InChI=1/C16H19NO3/c1-4-8-19-14-7-5-6-13(10-14)17-16(18)15-9-11(2)20-12(15)3/h5-7,9-10H,4,8H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5236 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -4.15966	SlogP: 3.93754	Reactive groups: 0

Topological Properties
Globularity: 0.0279335	Sterimol/B1: 3.02077	Sterimol/B2: 3.85664	Sterimol/B3: 4.07508
Sterimol/B4: 6.32121	Sterimol/L: 18.01

Surface and Volume Properties
Accessible surface: 557.105	Positive charged surface: 346.834	Negative charged surface: 210.271	Volume: 276.125
Hydrophobic surface: 486.877	Hydrophilic surface: 70.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.