MMsINC Database Search


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MMsINC code: MMs00610324

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1c(cccc1OC)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H19NO3/c1-12-7-9-13(10-8-12)11-18-17(19)14-5-4-6-15(20-2)16(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)=81.3884 kcal/mol

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

Topological Properties
Globularity: 0.0445652	Sterimol/B1: 3.34875	Sterimol/B2: 3.61536	Sterimol/B3: 4.10363
Sterimol/B4: 6.21761	Sterimol/L: 17.963

Surface and Volume Properties
Accessible surface: 560.994	Positive charged surface: 389.955	Negative charged surface: 171.039	Volume: 286.625
Hydrophobic surface: 511.624	Hydrophilic surface: 49.37

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.