MMsINC Database Search


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MMsINC code: MMs01831637

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

o1c2c(cc(OCC#N)cc2)c(C(OCC)=O)c1-c1ccc(OC)cc1

InChI:

InChI=1/C20H17NO5/c1-3-24-20(22)18-16-12-15(25-11-10-21)8-9-17(16)26-19(18)13-4-6-14(23-2)7-5-13/h4-9,12H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.383 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -6.41246	SlogP: 4.18748	Reactive groups: 0

Topological Properties
Globularity: 0.0260361	Sterimol/B1: 2.15709	Sterimol/B2: 2.43061	Sterimol/B3: 4.64364
Sterimol/B4: 9.4849	Sterimol/L: 19.7413

Surface and Volume Properties
Accessible surface: 623.396	Positive charged surface: 388.687	Negative charged surface: 229.291	Volume: 330.75
Hydrophobic surface: 451.17	Hydrophilic surface: 172.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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.