MMsINC Database Search


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MMsINC code: MMs01846923

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(C(=O)Nc1ccc(OC)cc1)C)c1ccc(cc1)C(NO)=C

InChI:

InChI=1/C18H20N2O4/c1-12(20-22)14-4-8-17(9-5-14)24-13(2)18(21)19-15-6-10-16(23-3)11-7-15/h4-11,13,20,22H,1H2,2-3H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.476 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.83937	SlogP: 3.0507	Reactive groups: 1

Topological Properties
Globularity: 0.0261891	Sterimol/B1: 2.24084	Sterimol/B2: 2.4998	Sterimol/B3: 4.74213
Sterimol/B4: 6.05539	Sterimol/L: 21.3683

Surface and Volume Properties
Accessible surface: 616.37	Positive charged surface: 377.53	Negative charged surface: 238.84	Volume: 315.625
Hydrophobic surface: 433.008	Hydrophilic surface: 183.362

Pharmacophoric Properties
Hydrogen bond donors: 3	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.