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MMsINC code: MMs03079613

Type: Ionized
Formula: C₂₀H₂₂NO₄+

SMILES:

O1C(c2c(c(OC)c(OC)cc2)C1=O)C1[NH+](CCc2c1cccc2)C

InChI:

InChI=1/C20H21NO4/c1-21-11-10-12-6-4-5-7-13(12)17(21)18-14-8-9-15(23-2)19(24-3)16(14)20(22)25-18/h4-9,17-18H,10-11H2,1-3H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.483 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -3.81504	SlogP: 1.91837	Reactive groups: 0

Topological Properties
Globularity: 0.219741	Sterimol/B1: 1.969	Sterimol/B2: 3.26846	Sterimol/B3: 5.77498
Sterimol/B4: 8.0428	Sterimol/L: 13.4716

Surface and Volume Properties
Accessible surface: 561.501	Positive charged surface: 420.442	Negative charged surface: 141.059	Volume: 331.375
Hydrophobic surface: 469.781	Hydrophilic surface: 91.72

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

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:

MMs03079612
PUBCHEM-ZINC03870452