MMsINC Database Search


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MMsINC code: MMs01230114

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C16H17NO3/c1-19-14-7-3-12(4-8-14)11-17-16(18)13-5-9-15(20-2)10-6-13/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)=66.9283 kcal/mol

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

Topological Properties
Globularity: 0.049322	Sterimol/B1: 2.51483	Sterimol/B2: 2.95594	Sterimol/B3: 4.5645
Sterimol/B4: 6.79336	Sterimol/L: 16.8236

Surface and Volume Properties
Accessible surface: 535.553	Positive charged surface: 366.723	Negative charged surface: 168.83	Volume: 268.875
Hydrophobic surface: 467.289	Hydrophilic surface: 68.264

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.