MMsINC Database Search


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MMsINC code: MMs01473161

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)Nc1ccccc1C(C)C)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.066 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.06592	SlogP: 3.61952	Reactive groups: 0

Topological Properties
Globularity: 0.0275621	Sterimol/B1: 3.37061	Sterimol/B2: 3.65069	Sterimol/B3: 4.44421
Sterimol/B4: 5.64608	Sterimol/L: 18.303

Surface and Volume Properties
Accessible surface: 612.934	Positive charged surface: 382.92	Negative charged surface: 230.014	Volume: 322.375
Hydrophobic surface: 462.559	Hydrophilic surface: 150.375

Pharmacophoric Properties
Hydrogen bond donors: 2	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.