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MMsINC code: MMs00582428

Type: Ionized
Formula: C₁₅H₁₇N₂O₅-

SMILES:

O(C(=O)N1CCCc2cc(NC(=O)CCC(=O)[O-])ccc12)C

InChI:

InChI=1/C15H18N2O5/c1-22-15(21)17-8-2-3-10-9-11(4-5-12(10)17)16-13(18)6-7-14(19)20/h4-5,9H,2-3,6-8H2,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.536 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -2.16566	SlogP: 0.67417	Reactive groups: 0

Topological Properties
Globularity: 0.0151061	Sterimol/B1: 2.22139	Sterimol/B2: 2.68596	Sterimol/B3: 3.10403
Sterimol/B4: 7.12957	Sterimol/L: 18.7138

Surface and Volume Properties
Accessible surface: 550.563	Positive charged surface: 372.761	Negative charged surface: 177.802	Volume: 279.125
Hydrophobic surface: 375.836	Hydrophilic surface: 174.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00582427
CHEMBLOCK-ZINC06668223