MMsINC Database Search


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MMsINC code: MMs02697967

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(OCc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C21H19NO4/c1-25-19-10-8-17(9-11-19)21(24)22-13-20(23)26-14-15-6-7-16-4-2-3-5-18(16)12-15/h2-12H,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6593 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.63534	SlogP: 3.588	Reactive groups: 1

Topological Properties
Globularity: 0.0357613	Sterimol/B1: 2.05016	Sterimol/B2: 3.80957	Sterimol/B3: 4.65613
Sterimol/B4: 6.07314	Sterimol/L: 22.2886

Surface and Volume Properties
Accessible surface: 646.348	Positive charged surface: 387.63	Negative charged surface: 247.934	Volume: 337.875
Hydrophobic surface: 542.076	Hydrophilic surface: 104.272

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.