MMsINC Database Search


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MMsINC code: MMs00017601

Type: Ionized
Formula: C₁₅H₁₆N₃O₅-

SMILES:

O=C1N(CCN(C(=O)NC(C(=O)[O-])c2ccccc2)C1=O)CC

InChI:

InChI=1/C15H17N3O5/c1-2-17-8-9-18(13(20)12(17)19)15(23)16-11(14(21)22)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,23)(H,21,22)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1124 kcal/mol

Physical Properties
Molecular Weight: 318.309 g/mol	logS: -2.45247	SlogP: -1.0266	Reactive groups: 0

Topological Properties
Globularity: 0.073444	Sterimol/B1: 3.22971	Sterimol/B2: 4.30675	Sterimol/B3: 4.45955
Sterimol/B4: 5.29056	Sterimol/L: 16.407

Surface and Volume Properties
Accessible surface: 549.164	Positive charged surface: 312.65	Negative charged surface: 236.515	Volume: 286.75
Hydrophobic surface: 339.627	Hydrophilic surface: 209.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00017600
ACROSORGANICS-ZINC04262525