MMsINC Database Search


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MMsINC code: MMs00266052

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O1c2c(C=C(c3ccc(cc3)C(=O)Nc3ccc(OC)cc3OC)C1=O)cccc2

InChI:

InChI=1/C24H19NO5/c1-28-18-11-12-20(22(14-18)29-2)25-23(26)16-9-7-15(8-10-16)19-13-17-5-3-4-6-21(17)30-24(19)27/h3-14H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.638 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -6.61924	SlogP: 4.4157	Reactive groups: 0

Topological Properties
Globularity: 0.0129514	Sterimol/B1: 2.51337	Sterimol/B2: 2.83522	Sterimol/B3: 3.67943
Sterimol/B4: 7.56505	Sterimol/L: 22.568

Surface and Volume Properties
Accessible surface: 682.336	Positive charged surface: 428.99	Negative charged surface: 253.346	Volume: 375
Hydrophobic surface: 579.278	Hydrophilic surface: 103.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.