MMsINC Database Search


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MMsINC code: MMs01618655

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

O(C(=O)CCCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1OC)C#N

InChI:

InChI=1/C20H16N2O5/c1-26-17-11-13(12-21)8-9-16(17)27-18(23)7-4-10-22-19(24)14-5-2-3-6-15(14)20(22)25/h2-3,5-6,8-9,11H,4,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6938 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -4.56023	SlogP: 2.54868	Reactive groups: 0

Topological Properties
Globularity: 0.0745801	Sterimol/B1: 2.26511	Sterimol/B2: 3.5724	Sterimol/B3: 5.21952
Sterimol/B4: 7.2237	Sterimol/L: 19.4316

Surface and Volume Properties
Accessible surface: 646.522	Positive charged surface: 386.35	Negative charged surface: 260.172	Volume: 333.625
Hydrophobic surface: 454.688	Hydrophilic surface: 191.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.