MMsINC Database Search


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MMsINC code: MMs02661172

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O1C(CC)=C(C(OC)=O)C(C(C#N)=C1N)c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H18N2O5/c1-4-12-15(17(21)23-3)14(10(8-18)16(19)24-12)9-5-6-11(20)13(7-9)22-2/h5-7,14,20H,4,19H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8109 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.37672	SlogP: 2.04558	Reactive groups: 0

Topological Properties
Globularity: 0.334448	Sterimol/B1: 2.60754	Sterimol/B2: 5.26938	Sterimol/B3: 6.1928
Sterimol/B4: 6.92063	Sterimol/L: 13.0075

Surface and Volume Properties
Accessible surface: 568.68	Positive charged surface: 399.412	Negative charged surface: 169.268	Volume: 304.375
Hydrophobic surface: 348.807	Hydrophilic surface: 219.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.