MMsINC Database Search


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MMsINC code: MMs01455207

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1ccc(cc1)C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.372 kcal/mol

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

Topological Properties
Globularity: 0.0197858	Sterimol/B1: 3.25264	Sterimol/B2: 3.41522	Sterimol/B3: 4.05184
Sterimol/B4: 4.83147	Sterimol/L: 20.404

Surface and Volume Properties
Accessible surface: 620.793	Positive charged surface: 396.363	Negative charged surface: 224.43	Volume: 323.375
Hydrophobic surface: 465.738	Hydrophilic surface: 155.055

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.