MMsINC Database Search


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MMsINC code: MMs00741468

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

o1cccc1C(NC(=O)c1cc(OC)ccc1)c1c2c(ccc1O)cccc2

InChI:

InChI=1/C23H19NO4/c1-27-17-8-4-7-16(14-17)23(26)24-22(20-10-5-13-28-20)21-18-9-3-2-6-15(18)11-12-19(21)25/h2-14,22,25H,1H3,(H,24,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5431 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.38469	SlogP: 4.7619	Reactive groups: 0

Topological Properties
Globularity: 0.155941	Sterimol/B1: 3.53226	Sterimol/B2: 4.01666	Sterimol/B3: 5.79543
Sterimol/B4: 7.19679	Sterimol/L: 17.3328

Surface and Volume Properties
Accessible surface: 632.9	Positive charged surface: 350.996	Negative charged surface: 271.82	Volume: 357.25
Hydrophobic surface: 566.686	Hydrophilic surface: 66.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.