MMsINC Database Search


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MMsINC code: MMs01520394

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3986 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.21698	SlogP: 3.631	Reactive groups: 0

Topological Properties
Globularity: 0.0278337	Sterimol/B1: 3.34399	Sterimol/B2: 3.48309	Sterimol/B3: 3.71553
Sterimol/B4: 6.14396	Sterimol/L: 19.2913

Surface and Volume Properties
Accessible surface: 606.117	Positive charged surface: 367.996	Negative charged surface: 238.121	Volume: 315.25
Hydrophobic surface: 487.96	Hydrophilic surface: 118.157

Pharmacophoric Properties
Hydrogen bond donors: 1	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.