MMsINC Database Search


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MMsINC code: MMs00113061

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccccc1C(=O)NCc1ccccc1OC

InChI:

InChI=1/C16H17NO3/c1-19-14-9-5-3-7-12(14)11-17-16(18)13-8-4-6-10-15(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)=74.9243 kcal/mol

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

Topological Properties
Globularity: 0.133548	Sterimol/B1: 2.3234	Sterimol/B2: 2.59284	Sterimol/B3: 5.71483
Sterimol/B4: 6.16544	Sterimol/L: 14.7515

Surface and Volume Properties
Accessible surface: 531.673	Positive charged surface: 372.452	Negative charged surface: 159.221	Volume: 270.875
Hydrophobic surface: 486.088	Hydrophilic surface: 45.585

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.