MMsINC Database Search


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MMsINC code: MMs00603710

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccccc1CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO3/c1-19-14-9-7-12(8-10-14)16(18)17-11-13-5-3-4-6-15(13)20-2/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0929 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.39967	SlogP: 2.9002	Reactive groups: 0

Topological Properties
Globularity: 0.130423	Sterimol/B1: 2.24872	Sterimol/B2: 3.78187	Sterimol/B3: 5.54238
Sterimol/B4: 6.40649	Sterimol/L: 15.2647

Surface and Volume Properties
Accessible surface: 535.482	Positive charged surface: 363.233	Negative charged surface: 172.249	Volume: 269.625
Hydrophobic surface: 478.984	Hydrophilic surface: 56.498

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.