MMsINC Database Search


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MMsINC code: MMs00583530

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccccc1NC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H17NO3/c1-3-20-13-10-8-12(9-11-13)16(18)17-14-6-4-5-7-15(14)19-2/h4-11H,3H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4745 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.78284	SlogP: 3.3462	Reactive groups: 0

Topological Properties
Globularity: 0.0170687	Sterimol/B1: 2.63004	Sterimol/B2: 2.92828	Sterimol/B3: 4.52246
Sterimol/B4: 5.33772	Sterimol/L: 17.03

Surface and Volume Properties
Accessible surface: 536.187	Positive charged surface: 354.337	Negative charged surface: 181.85	Volume: 268.375
Hydrophobic surface: 463.842	Hydrophilic surface: 72.345

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.