MMsINC Database Search


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MMsINC code: MMs01412730

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C20H17NO4/c1-24-18-8-4-7-17(12-18)21-19(22)13-25-20(23)16-10-9-14-5-2-3-6-15(14)11-16/h2-12H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.044 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.6913	SlogP: 3.6439	Reactive groups: 0

Topological Properties
Globularity: 0.0105825	Sterimol/B1: 1.98484	Sterimol/B2: 3.77074	Sterimol/B3: 4.02596
Sterimol/B4: 4.56839	Sterimol/L: 21.4077

Surface and Volume Properties
Accessible surface: 615.233	Positive charged surface: 370.82	Negative charged surface: 233.541	Volume: 319.875
Hydrophobic surface: 519.59	Hydrophilic surface: 95.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.