MMsINC Database Search


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MMsINC code: MMs01627435

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CC(=O)NCc1cc(OC)ccc1)c1ccccc1C

InChI:

InChI=1/C17H19NO3/c1-13-6-3-4-9-16(13)21-12-17(19)18-11-14-7-5-8-15(10-14)20-2/h3-10H,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0641 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.58658	SlogP: 2.96522	Reactive groups: 0

Topological Properties
Globularity: 0.0463959	Sterimol/B1: 2.17722	Sterimol/B2: 2.91529	Sterimol/B3: 4.92375
Sterimol/B4: 6.62126	Sterimol/L: 18.0266

Surface and Volume Properties
Accessible surface: 572.509	Positive charged surface: 378.806	Negative charged surface: 193.703	Volume: 288
Hydrophobic surface: 504.629	Hydrophilic surface: 67.88

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.