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MMsINC code: MMs01880309

Type: Ionized
Formula: C₁₇H₁₉N₂O₄+

SMILES:

O1C(=O)C(C2[NH2+]CCc3c2[nH]c2c3cccc2)=C(OC1(C)C)O

InChI:

InChI=1/C17H18N2O4/c1-17(2)22-15(20)12(16(21)23-17)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-20H,7-8H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.650325 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -3.26138	SlogP: 1.50307	Reactive groups: 0

Topological Properties
Globularity: 0.101226	Sterimol/B1: 2.40583	Sterimol/B2: 3.14875	Sterimol/B3: 5.30139
Sterimol/B4: 7.54269	Sterimol/L: 14.7522

Surface and Volume Properties
Accessible surface: 535.908	Positive charged surface: 362.423	Negative charged surface: 168.308	Volume: 290.625
Hydrophobic surface: 373.367	Hydrophilic surface: 162.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01880308
IBS-ZINC04090060