MMsINC Database Search


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MMsINC code: MMs00741386

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2cc(ccc2OC1)CCN1C(=O)C(CC1=O)Cc1ccccc1

InChI:

InChI=1/C20H19NO4/c22-19-12-16(10-14-4-2-1-3-5-14)20(23)21(19)9-8-15-6-7-17-18(11-15)25-13-24-17/h1-7,11,16H,8-10,12-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6418 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -3.44551	SlogP: 2.57554	Reactive groups: 0

Topological Properties
Globularity: 0.035849	Sterimol/B1: 2.49695	Sterimol/B2: 2.81566	Sterimol/B3: 3.30716
Sterimol/B4: 8.41959	Sterimol/L: 16.6929

Surface and Volume Properties
Accessible surface: 589.793	Positive charged surface: 367.797	Negative charged surface: 221.997	Volume: 319.125
Hydrophobic surface: 481.796	Hydrophilic surface: 107.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.