MMsINC Database Search


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MMsINC code: MMs01980770

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

O1C(C(Nc2ccc(cc2)C(OCC)=O)c2ncccc2)=C(O)C(=O)C=C1CO

InChI:

InChI=1/C21H20N2O6/c1-2-28-21(27)13-6-8-14(9-7-13)23-18(16-5-3-4-10-22-16)20-19(26)17(25)11-15(12-24)29-20/h3-11,18,23-24,26H,2,12H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.847 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -3.9885	SlogP: 2.7521	Reactive groups: 1

Topological Properties
Globularity: 0.113617	Sterimol/B1: 4.10009	Sterimol/B2: 4.22072	Sterimol/B3: 4.8895
Sterimol/B4: 6.31924	Sterimol/L: 19.3718

Surface and Volume Properties
Accessible surface: 678.852	Positive charged surface: 438.092	Negative charged surface: 240.759	Volume: 361.375
Hydrophobic surface: 463.212	Hydrophilic surface: 215.64

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.