MMsINC Database Search


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MMsINC code: MMs03806161

Type: Neutral
Formula: C₁₃H₁₇N₂O₃-

SMILES:

OC(=O)C([NH-])CCCCNC(=O)c1ccccc1

InChI:

InChI=1/C13H17N2O3/c14-11(13(17)18)8-4-5-9-15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11,14H,4-5,8-9H2,(H,15,16)(H,17,18)/q-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1199 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -1.84791	SlogP: 1.3228	Reactive groups: 0

Topological Properties
Globularity: 0.0250196	Sterimol/B1: 3.06356	Sterimol/B2: 3.15792	Sterimol/B3: 3.28085
Sterimol/B4: 4.94345	Sterimol/L: 17.0433

Surface and Volume Properties
Accessible surface: 507.852	Positive charged surface: 307.189	Negative charged surface: 200.663	Volume: 245.875
Hydrophobic surface: 326.096	Hydrophilic surface: 181.756

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	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: no related molecules available.