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MMsINC code: MMs02668907

Type: Ionized
Formula: C₁₇H₁₇N₂O₅-

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)c1cccnc1C(=O)[O-]

InChI:

InChI=1/C17H18N2O5/c1-23-13-6-5-11(10-14(13)24-2)7-9-19-16(20)12-4-3-8-18-15(12)17(21)22/h3-6,8,10H,7,9H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3007 kcal/mol

Physical Properties
Molecular Weight: 329.332 g/mol	logS: -2.58577	SlogP: 0.43477	Reactive groups: 0

Topological Properties
Globularity: 0.0300473	Sterimol/B1: 2.92401	Sterimol/B2: 3.41053	Sterimol/B3: 3.77446
Sterimol/B4: 6.63669	Sterimol/L: 18.6019

Surface and Volume Properties
Accessible surface: 588.968	Positive charged surface: 405.584	Negative charged surface: 183.384	Volume: 305.375
Hydrophobic surface: 454.59	Hydrophilic surface: 134.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02668906
PUBCHEM-ZINC00384267