MMsINC Database Search


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MMsINC code: MMs00765496

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1ccccc1C/C(=N/OC(=O)COc1ccc(cc1)C)/N

InChI:

InChI=1/C18H20N2O4/c1-13-7-9-15(10-8-13)23-12-18(21)24-20-17(19)11-14-5-3-4-6-16(14)22-2/h3-10H,11-12H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.159 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.59082	SlogP: 2.44049	Reactive groups: 0

Topological Properties
Globularity: 0.0791404	Sterimol/B1: 4.65857	Sterimol/B2: 4.85086	Sterimol/B3: 5.04346
Sterimol/B4: 5.68332	Sterimol/L: 16.7629

Surface and Volume Properties
Accessible surface: 623.499	Positive charged surface: 428.451	Negative charged surface: 195.048	Volume: 318.625
Hydrophobic surface: 512.039	Hydrophilic surface: 111.46

Pharmacophoric Properties
Hydrogen bond donors: 1	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.