MMsINC Database Search


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MMsINC code: MMs01239578

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C17H17NO3/c1-12-7-6-10-15(13(12)2)18-16(19)11-21-17(20)14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.762 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.39743	SlogP: 3.09894	Reactive groups: 0

Topological Properties
Globularity: 0.0142853	Sterimol/B1: 2.16149	Sterimol/B2: 3.32326	Sterimol/B3: 3.92606
Sterimol/B4: 4.90437	Sterimol/L: 17.7838

Surface and Volume Properties
Accessible surface: 545.248	Positive charged surface: 317.147	Negative charged surface: 228.102	Volume: 280.125
Hydrophobic surface: 469.334	Hydrophilic surface: 75.914

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.