MMsINC Database Search


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MMsINC code: MMs00567653

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C19H21NO4/c1-3-24-18(21)13-17(14-9-11-16(23-2)12-10-14)20-19(22)15-7-5-4-6-8-15/h4-12,17H,3,13H2,1-2H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5947 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.96659	SlogP: 3.215	Reactive groups: 1

Topological Properties
Globularity: 0.0862295	Sterimol/B1: 2.35477	Sterimol/B2: 2.41763	Sterimol/B3: 5.05776
Sterimol/B4: 11.5303	Sterimol/L: 15.8538

Surface and Volume Properties
Accessible surface: 615.038	Positive charged surface: 398.527	Negative charged surface: 216.511	Volume: 321
Hydrophobic surface: 523.328	Hydrophilic surface: 91.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.