MMsINC Database Search


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MMsINC code: MMs01265330

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C20H17NO4/c1-13-5-4-8-17(19(13)23)20(24)25-12-18(22)21-16-10-9-14-6-2-3-7-15(14)11-16/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)=102.317 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.43944	SlogP: 3.64932	Reactive groups: 0

Topological Properties
Globularity: 0.014446	Sterimol/B1: 2.73005	Sterimol/B2: 2.85237	Sterimol/B3: 4.7236
Sterimol/B4: 4.73729	Sterimol/L: 19.5154

Surface and Volume Properties
Accessible surface: 614.968	Positive charged surface: 354.547	Negative charged surface: 247.963	Volume: 317.25
Hydrophobic surface: 498.956	Hydrophilic surface: 116.012

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.