MMsINC Database Search


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MMsINC code: MMs00123880

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1ccc2c(cccc2)c1C1NC(=O)N(C)C(C)=C1C(OC)=O

InChI:

InChI=1/C18H18N2O4/c1-10-14(17(22)24-3)16(19-18(23)20(10)2)15-12-7-5-4-6-11(12)8-9-13(15)21/h4-9,16,21H,1-3H3,(H,19,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5848 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.9275	SlogP: 2.784	Reactive groups: 0

Topological Properties
Globularity: 0.181699	Sterimol/B1: 3.32642	Sterimol/B2: 3.84505	Sterimol/B3: 4.68461
Sterimol/B4: 5.99778	Sterimol/L: 13.76

Surface and Volume Properties
Accessible surface: 508.933	Positive charged surface: 344.039	Negative charged surface: 159.177	Volume: 300.75
Hydrophobic surface: 403.979	Hydrophilic surface: 104.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.