MMsINC Database Search


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MMsINC code: MMs00994977

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4cc(OC)cc(OC)c4)cc3)C1=O)cccc2

InChI:

InChI=1/C24H19NO5/c1-28-19-11-17(12-20(14-19)29-2)23(26)25-18-9-7-15(8-10-18)21-13-16-5-3-4-6-22(16)30-24(21)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)=137.797 kcal/mol

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

Topological Properties
Globularity: 0.0298967	Sterimol/B1: 2.42749	Sterimol/B2: 4.18941	Sterimol/B3: 4.35549
Sterimol/B4: 6.93736	Sterimol/L: 21.7408

Surface and Volume Properties
Accessible surface: 688.802	Positive charged surface: 428.56	Negative charged surface: 260.242	Volume: 374.625
Hydrophobic surface: 573.658	Hydrophilic surface: 115.144

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.