MMsINC Database Search


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MMsINC code: MMs01470705

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C19H21NO3/c1-3-15-9-11-17(12-10-15)19(22)23-13-18(21)20-14(2)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1811 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.02343	SlogP: 3.37867	Reactive groups: 0

Topological Properties
Globularity: 0.0374915	Sterimol/B1: 2.34569	Sterimol/B2: 2.87178	Sterimol/B3: 5.16061
Sterimol/B4: 5.18266	Sterimol/L: 20.1632

Surface and Volume Properties
Accessible surface: 616.528	Positive charged surface: 370.263	Negative charged surface: 246.266	Volume: 317.875
Hydrophobic surface: 496.945	Hydrophilic surface: 119.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.