MMsINC Database Search


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MMsINC code: MMs02776445

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC(OC(=O)C)Cn1c2c(nc1C)cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C20H22N2O4/c1-14-21-19-9-4-5-10-20(19)22(14)12-18(26-15(2)23)13-25-17-8-6-7-16(11-17)24-3/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1137 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.00151	SlogP: 3.63042	Reactive groups: 0

Topological Properties
Globularity: 0.099182	Sterimol/B1: 2.44523	Sterimol/B2: 3.17722	Sterimol/B3: 5.38095
Sterimol/B4: 7.73047	Sterimol/L: 18.2045

Surface and Volume Properties
Accessible surface: 634.823	Positive charged surface: 403.005	Negative charged surface: 231.818	Volume: 345.625
Hydrophobic surface: 571.021	Hydrophilic surface: 63.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.