MMsINC Database Search


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MMsINC code: MMs01368679

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)N(Cc1ccccc1)C(C)C)=O

InChI:

InChI=1/C19H21NO4/c1-14(2)20(12-15-6-4-3-5-7-15)18(22)13-24-19(23)16-8-10-17(21)11-9-16/h3-11,14,21H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2376 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.89356	SlogP: 3.2526	Reactive groups: 0

Topological Properties
Globularity: 0.0574497	Sterimol/B1: 2.17859	Sterimol/B2: 3.81178	Sterimol/B3: 4.97375
Sterimol/B4: 7.39021	Sterimol/L: 17.0671

Surface and Volume Properties
Accessible surface: 588.231	Positive charged surface: 354.286	Negative charged surface: 233.945	Volume: 320.125
Hydrophobic surface: 434.8	Hydrophilic surface: 153.431

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.