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MMsINC code: MMs01344180

Type: Neutral
Formula: C₂₀H₂₁N₃O₆

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1\C=C(\C#N)/C(OCC)=O)CCC(O)=O

InChI:

InChI=1/C20H21N3O6/c1-4-29-20(26)14(11-21)9-15-12-23(8-7-18(24)25)22-19(15)13-5-6-16(27-2)17(10-13)28-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,24,25)/b14-9+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9086 kcal/mol

Physical Properties
Molecular Weight: 399.403 g/mol	logS: -3.69035	SlogP: 2.77848	Reactive groups: 0

Topological Properties
Globularity: 0.0672008	Sterimol/B1: 3.82684	Sterimol/B2: 3.85465	Sterimol/B3: 7.33622
Sterimol/B4: 9.43236	Sterimol/L: 17.6072

Surface and Volume Properties
Accessible surface: 710.308	Positive charged surface: 489	Negative charged surface: 221.308	Volume: 369.875
Hydrophobic surface: 448.625	Hydrophilic surface: 261.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs01344182
ENAMINE-ZINC03273777