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MMsINC code: MMs02543695

Type: Ionized
Formula: C₁₈H₂₃N₂O₆-

SMILES:

O(Cc1ccccc1)C(=O)N1CC(N(CC1)C(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C18H24N2O6/c1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6092 kcal/mol

Physical Properties
Molecular Weight: 363.39 g/mol	logS: -3.032	SlogP: 1.2608	Reactive groups: 0

Topological Properties
Globularity: 0.0499163	Sterimol/B1: 2.85303	Sterimol/B2: 4.33457	Sterimol/B3: 4.3876
Sterimol/B4: 7.12001	Sterimol/L: 17.7027

Surface and Volume Properties
Accessible surface: 640.38	Positive charged surface: 400.69	Negative charged surface: 239.69	Volume: 342.25
Hydrophobic surface: 459.534	Hydrophilic surface: 180.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02543694
OAKWOOD-ZINC02391693