MMsINC Database Search


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MMsINC code: MMs00399706

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(C(=O)C(NC(OC(C)(C)C)=O)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C18H24N2O4/c1-5-23-16(21)15(20-17(22)24-18(2,3)4)10-12-11-19-14-9-7-6-8-13(12)14/h6-9,11,15,19H,5,10H2,1-4H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5093 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.67621	SlogP: 3.16677	Reactive groups: 0

Topological Properties
Globularity: 0.169537	Sterimol/B1: 2.57067	Sterimol/B2: 3.55792	Sterimol/B3: 4.96809
Sterimol/B4: 11.8626	Sterimol/L: 13.5075

Surface and Volume Properties
Accessible surface: 622.45	Positive charged surface: 409.403	Negative charged surface: 208.865	Volume: 328.75
Hydrophobic surface: 450.938	Hydrophilic surface: 171.512

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