MMsINC Database Search


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MMsINC code: MMs00807140

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1cc(ccc1OCC(=O)NC(C)c1ccccc1)C=O

InChI:

InChI=1/C19H21NO4/c1-3-23-18-11-15(12-21)9-10-17(18)24-13-19(22)20-14(2)16-7-5-4-6-8-16/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)=87.0221 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.08664	SlogP: 3.2495	Reactive groups: 1

Topological Properties
Globularity: 0.0370636	Sterimol/B1: 1.969	Sterimol/B2: 3.13391	Sterimol/B3: 4.29021
Sterimol/B4: 9.37381	Sterimol/L: 17.8341

Surface and Volume Properties
Accessible surface: 627.848	Positive charged surface: 397.981	Negative charged surface: 229.867	Volume: 322.125
Hydrophobic surface: 470.977	Hydrophilic surface: 156.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.