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MMsINC code: MMs00883513

Type: Ionized
Formula: C₁₉H₂₁N₂O₅-

SMILES:

O(C(=O)C1CCN(CC1)C(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2)CC

InChI:

InChI=1/C19H22N2O5/c1-2-26-19(25)12-7-9-21(10-8-12)16(22)11-14-13-5-3-4-6-15(13)20-17(14)18(23)24/h3-6,12,20H,2,7-11H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4991 kcal/mol

Physical Properties
Molecular Weight: 357.386 g/mol	logS: -3.2034	SlogP: 0.87557	Reactive groups: 0

Topological Properties
Globularity: 0.063694	Sterimol/B1: 2.08464	Sterimol/B2: 4.93915	Sterimol/B3: 5.22415
Sterimol/B4: 5.30505	Sterimol/L: 19.1232

Surface and Volume Properties
Accessible surface: 621.106	Positive charged surface: 392.402	Negative charged surface: 225.257	Volume: 334.5
Hydrophobic surface: 436.959	Hydrophilic surface: 184.147

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

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Parent related molecule:

MMs00883512
CHEMDIV-ZINC02601927