MMsINC Database Search


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MMsINC code: MMs03384350

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O=C1c2c(n(C)c(CCCO)c2CO)C(=O)C=C1N1CC1

InChI:

InChI=1/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2023 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -1.20999	SlogP: 0.64637	Reactive groups: 1

Topological Properties
Globularity: 0.0457012	Sterimol/B1: 2.33304	Sterimol/B2: 2.58593	Sterimol/B3: 3.70302
Sterimol/B4: 7.81524	Sterimol/L: 16.0029

Surface and Volume Properties
Accessible surface: 528.066	Positive charged surface: 377.84	Negative charged surface: 150.226	Volume: 276.75
Hydrophobic surface: 345.13	Hydrophilic surface: 182.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.