MMsINC Database Search


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MMsINC code: MMs01322895

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C20H17NO5/c22-16-12-18(26-17-9-5-4-8-15(16)17)20(24)25-13-19(23)21-11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3073 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.1907	SlogP: 2.04767	Reactive groups: 1

Topological Properties
Globularity: 0.0219404	Sterimol/B1: 3.6172	Sterimol/B2: 3.61778	Sterimol/B3: 3.74903
Sterimol/B4: 6.55213	Sterimol/L: 20.1489

Surface and Volume Properties
Accessible surface: 641.484	Positive charged surface: 369.441	Negative charged surface: 272.043	Volume: 328.125
Hydrophobic surface: 500.926	Hydrophilic surface: 140.558

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.