MMsINC Database Search


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MMsINC code: MMs02349091

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O1CCN(CC1)\C=C\1/CCc2n(C)c(C(OCC)=O)c(c2C/1=O)C

InChI:

InChI=1/C18H24N2O4/c1-4-24-18(22)16-12(2)15-14(19(16)3)6-5-13(17(15)21)11-20-7-9-23-10-8-20/h11H,4-10H2,1-3H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.235 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -1.73959	SlogP: 2.21439	Reactive groups: 1

Topological Properties
Globularity: 0.0503335	Sterimol/B1: 3.56907	Sterimol/B2: 3.66872	Sterimol/B3: 4.35109
Sterimol/B4: 4.94284	Sterimol/L: 18.263

Surface and Volume Properties
Accessible surface: 584.185	Positive charged surface: 470.905	Negative charged surface: 113.28	Volume: 323.375
Hydrophobic surface: 487.928	Hydrophilic surface: 96.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.