MMsINC Database Search


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MMsINC code: MMs03113463

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C\C(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C23H19NO4/c1-26-22-15-17(9-11-21(22)27-14-13-24)10-12-23(25)28-16-19-7-4-6-18-5-2-3-8-20(18)19/h2-12,15H,14,16H2,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.142 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.39634	SlogP: 4.77378	Reactive groups: 0

Topological Properties
Globularity: 0.0033201	Sterimol/B1: 2.01465	Sterimol/B2: 2.37478	Sterimol/B3: 2.38094
Sterimol/B4: 8.25724	Sterimol/L: 22.0902

Surface and Volume Properties
Accessible surface: 694.047	Positive charged surface: 398.393	Negative charged surface: 283.726	Volume: 363
Hydrophobic surface: 542.475	Hydrophilic surface: 151.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.