MMsINC Database Search


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MMsINC code: MMs01474594

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC2CCCC2)=O)c1C

InChI:

InChI=1/C18H20N2O4/c1-12-16(17(20-24-12)13-7-3-2-4-8-13)18(22)23-11-15(21)19-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9057 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.25002	SlogP: 2.86562	Reactive groups: 0

Topological Properties
Globularity: 0.0374579	Sterimol/B1: 2.31249	Sterimol/B2: 3.37808	Sterimol/B3: 3.78669
Sterimol/B4: 10.1558	Sterimol/L: 16.4516

Surface and Volume Properties
Accessible surface: 604.661	Positive charged surface: 359.24	Negative charged surface: 245.42	Volume: 315.625
Hydrophobic surface: 504.365	Hydrophilic surface: 100.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.