MMsINC Database Search


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MMsINC code: MMs01228408

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1ccccc1CNC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C17H19NO3/c1-20-15-9-7-13(8-10-15)11-17(19)18-12-14-5-3-4-6-16(14)21-2/h3-10H,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.459 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.46114	SlogP: 2.82907	Reactive groups: 0

Topological Properties
Globularity: 0.0310141	Sterimol/B1: 2.6709	Sterimol/B2: 3.92124	Sterimol/B3: 4.18412
Sterimol/B4: 5.57269	Sterimol/L: 18.2466

Surface and Volume Properties
Accessible surface: 572.122	Positive charged surface: 410.597	Negative charged surface: 161.525	Volume: 288.625
Hydrophobic surface: 514.151	Hydrophilic surface: 57.971

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.