MMsINC Database Search


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MMsINC code: MMs01564756

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

Oc1c(cccc1C)C(OCC(=O)NCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C20H22N2O5/c1-12-6-5-9-16(14(12)3)22-17(23)10-21-18(24)11-27-20(26)15-8-4-7-13(2)19(15)25/h4-9,25H,10-11H2,1-3H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.699 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.36852	SlogP: 2.22916	Reactive groups: 0

Topological Properties
Globularity: 0.00884673	Sterimol/B1: 2.1942	Sterimol/B2: 3.24094	Sterimol/B3: 4.21492
Sterimol/B4: 5.15621	Sterimol/L: 22.6628

Surface and Volume Properties
Accessible surface: 666.152	Positive charged surface: 419.592	Negative charged surface: 246.56	Volume: 351.625
Hydrophobic surface: 508.256	Hydrophilic surface: 157.896

Pharmacophoric Properties
Hydrogen bond donors: 3	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.