MMsINC Database Search


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MMsINC code: MMs02674800

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(Cc1ccccc1)c1ccc(NCC(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9152 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.735	SlogP: 3.507	Reactive groups: 1

Topological Properties
Globularity: 0.0271058	Sterimol/B1: 2.08707	Sterimol/B2: 3.61693	Sterimol/B3: 3.61793
Sterimol/B4: 6.01645	Sterimol/L: 20.9569

Surface and Volume Properties
Accessible surface: 583.783	Positive charged surface: 371.634	Negative charged surface: 212.149	Volume: 288.75
Hydrophobic surface: 488.425	Hydrophilic surface: 95.358

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.