MMsINC Database Search


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MMsINC code: MMs01452833

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C19H21NO4/c1-14(12-23-2)20-18(21)13-24-17-10-8-16(9-11-17)19(22)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.504 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.15049	SlogP: 2.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0268638	Sterimol/B1: 2.03099	Sterimol/B2: 2.53769	Sterimol/B3: 4.64727
Sterimol/B4: 5.45259	Sterimol/L: 20.7041

Surface and Volume Properties
Accessible surface: 629.506	Positive charged surface: 414.936	Negative charged surface: 214.57	Volume: 323.375
Hydrophobic surface: 520.781	Hydrophilic surface: 108.725

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.