MMsINC Database Search


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MMsINC code: MMs01452153

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)Nc1ccc(cc1)C(=O)N)=O

InChI:

InChI=1/C20H22N2O7/c1-26-15-8-12(9-16(27-2)19(15)28-3)10-18(24)29-11-17(23)22-14-6-4-13(5-7-14)20(21)25/h4-9H,10-11H2,1-3H3,(H2,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.104 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -4.22777	SlogP: 1.53567	Reactive groups: 1

Topological Properties
Globularity: 0.0309123	Sterimol/B1: 2.35778	Sterimol/B2: 2.90674	Sterimol/B3: 4.13444
Sterimol/B4: 9.37546	Sterimol/L: 22.3516

Surface and Volume Properties
Accessible surface: 711.328	Positive charged surface: 525.216	Negative charged surface: 186.112	Volume: 368.75
Hydrophobic surface: 503.175	Hydrophilic surface: 208.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.