MMsINC Database Search


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MMsINC code: MMs00534020

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CCNC(=O)c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO3/c1-13-3-5-14(6-4-13)17(19)18-11-12-21-16-9-7-15(20-2)8-10-16/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)=73.148 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.90003	SlogP: 2.81242	Reactive groups: 0

Topological Properties
Globularity: 0.0376611	Sterimol/B1: 2.23768	Sterimol/B2: 2.8539	Sterimol/B3: 4.23677
Sterimol/B4: 7.0548	Sterimol/L: 18.529

Surface and Volume Properties
Accessible surface: 574.492	Positive charged surface: 376.715	Negative charged surface: 197.777	Volume: 288.25
Hydrophobic surface: 519.748	Hydrophilic surface: 54.744

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.