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MMsINC code: MMs01115833

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

O(C)c1cc(NC(=O)c2ccccc2NC(=O)CCC(=O)[O-])ccc1

InChI:

InChI=1/C18H18N2O5/c1-25-13-6-4-5-12(11-13)19-18(24)14-7-2-3-8-15(14)20-16(21)9-10-17(22)23/h2-8,11H,9-10H2,1H3,(H,19,24)(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2725 kcal/mol

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -3.62747	SlogP: 1.4161	Reactive groups: 0

Topological Properties
Globularity: 0.0223056	Sterimol/B1: 2.08643	Sterimol/B2: 3.37029	Sterimol/B3: 4.02339
Sterimol/B4: 9.85257	Sterimol/L: 14.7186

Surface and Volume Properties
Accessible surface: 614.698	Positive charged surface: 368.49	Negative charged surface: 246.208	Volume: 317.75
Hydrophobic surface: 445.744	Hydrophilic surface: 168.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01115832
CHEMSTAR-ZINC04543785