MMsINC Database Search


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MMsINC code: MMs01525235

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C(/C(=O)NCCCC)\C#N

InChI:

InChI=1/C17H22N2O4/c1-5-6-7-19-17(20)13(11-18)8-12-9-14(21-2)16(23-4)15(10-12)22-3/h8-10H,5-7H2,1-4H3,(H,19,20)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6905 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.61913	SlogP: 2.53568	Reactive groups: 0

Topological Properties
Globularity: 0.0228606	Sterimol/B1: 3.15402	Sterimol/B2: 3.41914	Sterimol/B3: 5.50842
Sterimol/B4: 5.71843	Sterimol/L: 19.2627

Surface and Volume Properties
Accessible surface: 612.653	Positive charged surface: 473.759	Negative charged surface: 138.894	Volume: 316
Hydrophobic surface: 478.358	Hydrophilic surface: 134.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.