MMsINC Database Search


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MMsINC code: MMs01588000

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

o1c2cc(NC(=O)C(OC(=O)c3ccc(OC)cc3)C)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C24H21NO6/c1-14(30-24(27)15-8-10-16(28-2)11-9-15)23(26)25-19-13-21-18(12-22(19)29-3)17-6-4-5-7-20(17)31-21/h4-14H,1-3H3,(H,25,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.42 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -7.48302	SlogP: 4.7872	Reactive groups: 0

Topological Properties
Globularity: 0.0226755	Sterimol/B1: 2.646	Sterimol/B2: 3.17372	Sterimol/B3: 3.9423
Sterimol/B4: 9.18847	Sterimol/L: 20.7941

Surface and Volume Properties
Accessible surface: 723.938	Positive charged surface: 459.993	Negative charged surface: 250.664	Volume: 387.75
Hydrophobic surface: 610.353	Hydrophilic surface: 113.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.