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MMsINC code: MMs02165093

Type: Ionized
Formula: C₁₈H₂₃N₂O₆-

SMILES:

O1CCN(CC1)c1ccc(cc1NC(=O)CCCC(=O)[O-])C(OCC)=O

InChI:

InChI=1/C18H24N2O6/c1-2-26-18(24)13-6-7-15(20-8-10-25-11-9-20)14(12-13)19-16(21)4-3-5-17(22)23/h6-7,12H,2-5,8-11H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8135 kcal/mol

Physical Properties
Molecular Weight: 363.39 g/mol	logS: -2.7367	SlogP: 0.5586	Reactive groups: 0

Topological Properties
Globularity: 0.0403903	Sterimol/B1: 3.34971	Sterimol/B2: 3.37602	Sterimol/B3: 4.99879
Sterimol/B4: 7.9961	Sterimol/L: 19.0318

Surface and Volume Properties
Accessible surface: 645.358	Positive charged surface: 441.426	Negative charged surface: 203.932	Volume: 342.375
Hydrophobic surface: 425.742	Hydrophilic surface: 219.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02165092
MAYBRIDGE-ZINC04307549