MMsINC Database Search


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MMsINC code: MMs01578686

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1C)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C19H21NO4/c1-4-23-19(22)15-6-8-16(9-7-15)24-12-18(21)20-17-10-5-13(2)11-14(17)3/h5-11H,4,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6736 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.77502	SlogP: 3.49764	Reactive groups: 0

Topological Properties
Globularity: 0.0101894	Sterimol/B1: 2.45911	Sterimol/B2: 2.95154	Sterimol/B3: 3.16428
Sterimol/B4: 6.52427	Sterimol/L: 21.3681

Surface and Volume Properties
Accessible surface: 632.736	Positive charged surface: 402.141	Negative charged surface: 230.594	Volume: 320.25
Hydrophobic surface: 525.829	Hydrophilic surface: 106.907

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.