MMsINC Database Search


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MMsINC code: MMs00735846

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1ccccc1CNc1ccc(cc1)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2127 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.70856	SlogP: 3.7504	Reactive groups: 0

Topological Properties
Globularity: 0.0645277	Sterimol/B1: 2.29056	Sterimol/B2: 4.23911	Sterimol/B3: 5.30647
Sterimol/B4: 5.72733	Sterimol/L: 18.4499

Surface and Volume Properties
Accessible surface: 572.775	Positive charged surface: 385.336	Negative charged surface: 187.439	Volume: 289.375
Hydrophobic surface: 492.516	Hydrophilic surface: 80.259

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.