MMsINC Database Search


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MMsINC code: MMs01465761

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1cc(cc(OC)c1C)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H19NO3/c1-12-15(20-2)9-14(10-16(12)21-3)17(19)18-11-13-7-5-4-6-8-13/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)=67.2306 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.56014	SlogP: 3.20862	Reactive groups: 0

Topological Properties
Globularity: 0.0527559	Sterimol/B1: 3.61332	Sterimol/B2: 3.6239	Sterimol/B3: 4.16141
Sterimol/B4: 6.29614	Sterimol/L: 15.7125

Surface and Volume Properties
Accessible surface: 559.717	Positive charged surface: 394.548	Negative charged surface: 165.169	Volume: 290.125
Hydrophobic surface: 508.837	Hydrophilic surface: 50.88

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.