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MMsINC code: MMs03466131

Type: Ionized
Formula: C₁₇H₁₈NO₄+

SMILES:

O1C2C(C3[NH+](CCC3=CC2)C)c2c(cc3OCOc3c2)C1=O

InChI:

InChI=1/C17H17NO4/c1-18-5-4-9-2-3-12-15(16(9)18)10-6-13-14(21-8-20-13)7-11(10)17(19)22-12/h2,6-7,12,15-16H,3-5,8H2,1H3/p+1/t12-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5833 kcal/mol

Physical Properties
Molecular Weight: 300.334 g/mol	logS: -2.23057	SlogP: 0.655	Reactive groups: 0

Topological Properties
Globularity: 0.169714	Sterimol/B1: 2.10028	Sterimol/B2: 3.87528	Sterimol/B3: 4.67967
Sterimol/B4: 7.17782	Sterimol/L: 13.627

Surface and Volume Properties
Accessible surface: 486.094	Positive charged surface: 355.729	Negative charged surface: 130.364	Volume: 277.875
Hydrophobic surface: 337.223	Hydrophilic surface: 148.871

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

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:

MMs03466130
PUBCHEM-ZINC05966338