MMsINC Database Search


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MMsINC code: MMs00162621

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)CC1(O)c2c(N(CC(=O)N)C1=O)cccc2

InChI:

InChI=1/C20H20N2O6/c1-27-12-7-8-13(17(9-12)28-2)16(23)10-20(26)14-5-3-4-6-15(14)22(19(20)25)11-18(21)24/h3-9,26H,10-11H2,1-2H3,(H2,21,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.7 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -3.76133	SlogP: 1.3078	Reactive groups: 0

Topological Properties
Globularity: 0.144723	Sterimol/B1: 3.10178	Sterimol/B2: 3.88363	Sterimol/B3: 6.3912
Sterimol/B4: 7.09929	Sterimol/L: 16.1056

Surface and Volume Properties
Accessible surface: 633.618	Positive charged surface: 439.864	Negative charged surface: 193.754	Volume: 349
Hydrophobic surface: 446.286	Hydrophilic surface: 187.332

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