MMsINC Database Search


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MMsINC code: MMs00706421

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(CC)c1cc(ccc1O)\C=C/1\C(=O)N(Cc2ccccc2)C(=O)NC\1=O

InChI:

InChI=1/C20H18N2O5/c1-2-27-17-11-14(8-9-16(17)23)10-15-18(24)21-20(26)22(19(15)25)12-13-6-4-3-5-7-13/h3-11,23H,2,12H2,1H3,(H,21,24,26)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8896 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.48865	SlogP: 2.7193	Reactive groups: 0

Topological Properties
Globularity: 0.060167	Sterimol/B1: 2.53762	Sterimol/B2: 3.34368	Sterimol/B3: 4.30627
Sterimol/B4: 7.99617	Sterimol/L: 16.569

Surface and Volume Properties
Accessible surface: 613.197	Positive charged surface: 386.076	Negative charged surface: 227.121	Volume: 335.125
Hydrophobic surface: 413.266	Hydrophilic surface: 199.931

Pharmacophoric Properties
Hydrogen bond donors: 2	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.