MMsINC Database Search


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MMsINC code: MMs01442832

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)Nc1cc(ccc1)C)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.038 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.75289	SlogP: 3.64932	Reactive groups: 0

Topological Properties
Globularity: 0.0133204	Sterimol/B1: 2.32121	Sterimol/B2: 3.88961	Sterimol/B3: 3.90392
Sterimol/B4: 4.66408	Sterimol/L: 20.1405

Surface and Volume Properties
Accessible surface: 602.735	Positive charged surface: 351.056	Negative charged surface: 241.457	Volume: 317.125
Hydrophobic surface: 486.39	Hydrophilic surface: 116.345

Pharmacophoric Properties
Hydrogen bond donors: 2	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.