MMsINC Database Search


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MMsINC code: MMs01442812

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

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

InChI:

InChI=1/C21H17NO5/c1-13(23)15-6-4-7-16(11-15)22-19(24)12-27-21(26)18-10-9-14-5-2-3-8-17(14)20(18)25/h2-11,25H,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.848 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.59124	SlogP: 3.5435	Reactive groups: 0

Topological Properties
Globularity: 0.0136327	Sterimol/B1: 2.38385	Sterimol/B2: 2.55587	Sterimol/B3: 3.42728
Sterimol/B4: 7.20375	Sterimol/L: 19.348

Surface and Volume Properties
Accessible surface: 632.755	Positive charged surface: 358.099	Negative charged surface: 264.055	Volume: 334.75
Hydrophobic surface: 479.01	Hydrophilic surface: 153.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.