MMsINC Database Search


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MMsINC code: MMs00635025

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCc1ccccc1C

InChI:

InChI=1/C17H19NO3/c1-12-6-4-5-7-13(12)11-18-17(19)14-8-15(20-2)10-16(9-14)21-3/h4-10H,11H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7341 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.87359	SlogP: 3.20862	Reactive groups: 0

Topological Properties
Globularity: 0.0785677	Sterimol/B1: 2.29253	Sterimol/B2: 4.33002	Sterimol/B3: 5.83772
Sterimol/B4: 6.1487	Sterimol/L: 16.2212

Surface and Volume Properties
Accessible surface: 552.463	Positive charged surface: 372.136	Negative charged surface: 180.327	Volume: 287
Hydrophobic surface: 487.433	Hydrophilic surface: 65.03

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.