MMsINC Database Search


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MMsINC code: MMs01418130

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)Nc1ccccc1C(=O)NC1CC1)=O

InChI:

InChI=1/C21H22N2O6/c1-27-16-8-5-9-17(28-2)19(16)21(26)29-12-18(24)23-15-7-4-3-6-14(15)20(25)22-13-10-11-13/h3-9,13H,10-12H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.657 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.56231	SlogP: 2.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0745735	Sterimol/B1: 2.24808	Sterimol/B2: 2.40921	Sterimol/B3: 5.93156
Sterimol/B4: 9.08096	Sterimol/L: 18.985

Surface and Volume Properties
Accessible surface: 718.682	Positive charged surface: 485.919	Negative charged surface: 232.763	Volume: 372
Hydrophobic surface: 560.15	Hydrophilic surface: 158.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.