MMsINC Database Search


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MMsINC code: MMs01395209

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1cc(ccc1)C(OC)=O)cccc2

InChI:

InChI=1/C20H17NO4/c1-24-18-12-14-7-4-3-6-13(14)11-17(18)19(22)21-16-9-5-8-15(10-16)20(23)25-2/h3-12H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.906 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.66486	SlogP: 3.8873	Reactive groups: 0

Topological Properties
Globularity: 0.0293131	Sterimol/B1: 2.25591	Sterimol/B2: 2.27091	Sterimol/B3: 4.33416
Sterimol/B4: 8.72982	Sterimol/L: 18.6015

Surface and Volume Properties
Accessible surface: 604.339	Positive charged surface: 389.947	Negative charged surface: 203.004	Volume: 318.125
Hydrophobic surface: 527.547	Hydrophilic surface: 76.792

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.