MMsINC Database Search


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MMsINC code: MMs01115327

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(C)c1ccccc1)c1ccc(cc1OC)\C=N\NC(OC)=O

InChI:

InChI=1/C18H20N2O4/c1-13(15-7-5-4-6-8-15)24-16-10-9-14(11-17(16)22-2)12-19-20-18(21)23-3/h4-13H,1-3H3,(H,20,21)/b19-12+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.666 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.04294	SlogP: 3.6206	Reactive groups: 0

Topological Properties
Globularity: 0.0385348	Sterimol/B1: 2.1391	Sterimol/B2: 3.81706	Sterimol/B3: 5.22749
Sterimol/B4: 7.97184	Sterimol/L: 18.5147

Surface and Volume Properties
Accessible surface: 626.187	Positive charged surface: 438.765	Negative charged surface: 187.422	Volume: 320.25
Hydrophobic surface: 495.396	Hydrophilic surface: 130.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.