MMsINC Database Search


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MMsINC code: MMs03714481

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)CC(NC(=O)c1ccccc1)CO

InChI:

InChI=1/C17H19NO3/c1-21-16-9-7-13(8-10-16)11-15(12-19)18-17(20)14-5-3-2-4-6-14/h2-10,15,19H,11-12H2,1H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.20822	SlogP: 2.02857	Reactive groups: 0

Topological Properties
Globularity: 0.148658	Sterimol/B1: 2.23039	Sterimol/B2: 3.59284	Sterimol/B3: 3.84775
Sterimol/B4: 9.03965	Sterimol/L: 12.7835

Surface and Volume Properties
Accessible surface: 547.576	Positive charged surface: 357.776	Negative charged surface: 189.8	Volume: 285.75
Hydrophobic surface: 460.924	Hydrophilic surface: 86.652

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.