MMsINC Database Search


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MMsINC code: MMs03013625

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1ccccc1NC

InChI:

InChI=1/C20H19NO4/c1-12-8-9-15-14(10-18(22)25-19(15)13(12)2)11-24-20(23)16-6-4-5-7-17(16)21-3/h4-10,21H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.396 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.38751	SlogP: 3.50454	Reactive groups: 0

Topological Properties
Globularity: 0.00710658	Sterimol/B1: 2.45536	Sterimol/B2: 2.68066	Sterimol/B3: 3.41078
Sterimol/B4: 7.1727	Sterimol/L: 17.204

Surface and Volume Properties
Accessible surface: 597.529	Positive charged surface: 368.038	Negative charged surface: 229.491	Volume: 324.75
Hydrophobic surface: 494.497	Hydrophilic surface: 103.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.