MMsINC Database Search


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MMsINC code: MMs00920147

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

o1nc(cc1-c1cc(OC)ccc1OC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c1-13(14-7-5-4-6-8-14)21-20(23)17-12-19(26-22-17)16-11-15(24-2)9-10-18(16)25-3/h4-13H,1-3H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.038 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.92133	SlogP: 3.9453	Reactive groups: 0

Topological Properties
Globularity: 0.0527087	Sterimol/B1: 2.20232	Sterimol/B2: 5.09836	Sterimol/B3: 5.7771
Sterimol/B4: 6.32084	Sterimol/L: 18.7504

Surface and Volume Properties
Accessible surface: 647.711	Positive charged surface: 416.73	Negative charged surface: 230.98	Volume: 338.875
Hydrophobic surface: 544.951	Hydrophilic surface: 102.76

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.