MMsINC Database Search


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MMsINC code: MMs00690527

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)\C=C/1\C(=O)N(C2CCCCC2)C(=O)NC\1=O

InChI:

InChI=1/C17H18N2O4/c20-13-8-6-11(7-9-13)10-14-15(21)18-17(23)19(16(14)22)12-4-2-1-3-5-12/h6-10,12,20H,1-5H2,(H,18,21,23)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5398 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.8143	SlogP: 2.1867	Reactive groups: 0

Topological Properties
Globularity: 0.0549915	Sterimol/B1: 2.80078	Sterimol/B2: 2.97827	Sterimol/B3: 3.81108
Sterimol/B4: 4.69829	Sterimol/L: 17.3004

Surface and Volume Properties
Accessible surface: 533.184	Positive charged surface: 352.417	Negative charged surface: 180.767	Volume: 287.25
Hydrophobic surface: 371.669	Hydrophilic surface: 161.515

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