MMsINC Database Search


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MMsINC code: MMs01483914

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1ccccc1C(C)(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.823 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.10722	SlogP: 3.4852	Reactive groups: 0

Topological Properties
Globularity: 0.030537	Sterimol/B1: 2.8757	Sterimol/B2: 3.04016	Sterimol/B3: 4.09513
Sterimol/B4: 6.90731	Sterimol/L: 17.2768

Surface and Volume Properties
Accessible surface: 590.516	Positive charged surface: 355.397	Negative charged surface: 235.119	Volume: 318.375
Hydrophobic surface: 437.039	Hydrophilic surface: 153.477

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.