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MMsINC code: MMs00017600

Type: Neutral
Formula: C₁₅H₁₇N₃O₅

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)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7646 kcal/mol

Physical Properties
Molecular Weight: 319.317 g/mol	logS: -2.19202	SlogP: 0.3081	Reactive groups: 0

Topological Properties
Globularity: 0.0693759	Sterimol/B1: 3.11886	Sterimol/B2: 4.02677	Sterimol/B3: 4.19541
Sterimol/B4: 4.82415	Sterimol/L: 16.4436

Surface and Volume Properties
Accessible surface: 549.25	Positive charged surface: 331.618	Negative charged surface: 217.631	Volume: 285.125
Hydrophobic surface: 342.867	Hydrophilic surface: 206.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00017601
ACROSORGANICS-ZINC04262525