MMsINC Database Search


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MMsINC code: MMs00269083

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C20H22N2O4/c1-2-11-25-20(24)15-7-9-17(10-8-15)26-13-16(23)12-22-14-21-18-5-3-4-6-19(18)22/h3-10,14,16,23H,2,11-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7553 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.25148	SlogP: 3.3094	Reactive groups: 0

Topological Properties
Globularity: 0.0497846	Sterimol/B1: 2.54514	Sterimol/B2: 3.79365	Sterimol/B3: 4.5744
Sterimol/B4: 5.58181	Sterimol/L: 21.7017

Surface and Volume Properties
Accessible surface: 661.024	Positive charged surface: 428.213	Negative charged surface: 232.811	Volume: 345.625
Hydrophobic surface: 529.792	Hydrophilic surface: 131.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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.