MMsINC Database Search


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MMsINC code: MMs01854399

Type: Neutral
Formula: C₂₄H₁₇NO₅

SMILES:

O1c2c(C=C(c3ccc(cc3)C(=O)Nc3cc4OCCOc4cc3)C1=O)cccc2

InChI:

InChI=1/C24H17NO5/c26-23(25-18-9-10-21-22(14-18)29-12-11-28-21)16-7-5-15(6-8-16)19-13-17-3-1-2-4-20(17)30-24(19)27/h1-10,13-14H,11-12H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.248 kcal/mol

Physical Properties
Molecular Weight: 399.402 g/mol	logS: -6.76808	SlogP: 4.1697	Reactive groups: 0

Topological Properties
Globularity: 0.03252	Sterimol/B1: 2.34068	Sterimol/B2: 3.05787	Sterimol/B3: 4.8895
Sterimol/B4: 5.80862	Sterimol/L: 22.5554

Surface and Volume Properties
Accessible surface: 668.359	Positive charged surface: 392.461	Negative charged surface: 275.898	Volume: 367.125
Hydrophobic surface: 558.542	Hydrophilic surface: 109.817

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.