MMsINC Database Search


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MMsINC code: MMs01462039

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CC)c1ccccc1NC(=O)Cc1cc(OC)ccc1

InChI:

InChI=1/C17H19NO3/c1-3-21-16-10-5-4-9-15(16)18-17(19)12-13-7-6-8-14(11-13)20-2/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8016 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.84431	SlogP: 3.27507	Reactive groups: 0

Topological Properties
Globularity: 0.0446233	Sterimol/B1: 2.12045	Sterimol/B2: 3.08583	Sterimol/B3: 4.28394
Sterimol/B4: 7.83147	Sterimol/L: 17.1426

Surface and Volume Properties
Accessible surface: 577.282	Positive charged surface: 400.77	Negative charged surface: 176.512	Volume: 288
Hydrophobic surface: 504.433	Hydrophilic surface: 72.849

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.