MMsINC Database Search


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MMsINC code: MMs00257311

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

o1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O

InChI:

InChI=1/C18H18N2O4/c1-2-23-18(22)15(20-17(21)16-8-5-9-24-16)10-12-11-19-14-7-4-3-6-13(12)14/h3-9,11,15,19H,2,10H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1265 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.13723	SlogP: 2.66507	Reactive groups: 0

Topological Properties
Globularity: 0.157804	Sterimol/B1: 2.82939	Sterimol/B2: 3.88633	Sterimol/B3: 4.10793
Sterimol/B4: 9.81761	Sterimol/L: 14.5626

Surface and Volume Properties
Accessible surface: 602.986	Positive charged surface: 347.181	Negative charged surface: 251.264	Volume: 309.125
Hydrophobic surface: 469.258	Hydrophilic surface: 133.728

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