MMsINC Database Search


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MMsINC code: MMs01246516

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C19H19NO5/c1-3-24-18(22)15-8-10-16(11-9-15)20-17(21)12-25-19(23)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.99 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.9459	SlogP: 2.96722	Reactive groups: 0

Topological Properties
Globularity: 0.0118414	Sterimol/B1: 2.53404	Sterimol/B2: 3.79525	Sterimol/B3: 3.84941
Sterimol/B4: 4.93488	Sterimol/L: 22.4227

Surface and Volume Properties
Accessible surface: 645.178	Positive charged surface: 401.247	Negative charged surface: 243.931	Volume: 326.125
Hydrophobic surface: 500.472	Hydrophilic surface: 144.706

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.