MMsINC Database Search


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MMsINC code: MMs00271002

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O1c2c(C=C(c3cc(ccc3)C(=O)Nc3cc(OC)ccc3OC)C1=O)cccc2

InChI:

InChI=1/C24H19NO5/c1-28-18-10-11-22(29-2)20(14-18)25-23(26)17-8-5-7-15(12-17)19-13-16-6-3-4-9-21(16)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)=146.228 kcal/mol

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

Topological Properties
Globularity: 0.0348228	Sterimol/B1: 2.55126	Sterimol/B2: 3.54416	Sterimol/B3: 4.49106
Sterimol/B4: 9.60008	Sterimol/L: 19.1114

Surface and Volume Properties
Accessible surface: 682.535	Positive charged surface: 434.066	Negative charged surface: 248.469	Volume: 375.25
Hydrophobic surface: 578.222	Hydrophilic surface: 104.313

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.