MMsINC Database Search


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MMsINC code: MMs02233539

Type: Ionized
Formula: C₁₇H₁₉N₂O₄-

SMILES:

Oc1ccc(cc1N)C(CCC(=O)[O-])(C)c1cc(N)c(O)cc1

InChI:

InChI=1/C17H20N2O4/c1-17(7-6-16(22)23,10-2-4-14(20)12(18)8-10)11-3-5-15(21)13(19)9-11/h2-5,8-9,20-21H,6-7,18-19H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1583 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -2.94888	SlogP: 1.0983	Reactive groups: 0

Topological Properties
Globularity: 0.306276	Sterimol/B1: 2.15216	Sterimol/B2: 4.108	Sterimol/B3: 6.28335
Sterimol/B4: 7.23213	Sterimol/L: 12.9535

Surface and Volume Properties
Accessible surface: 538.29	Positive charged surface: 332.355	Negative charged surface: 205.935	Volume: 298.125
Hydrophobic surface: 236.325	Hydrophilic surface: 301.965

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs02233538
NCID-ZINC01574348