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MMsINC code: MMs00870573

Type: Ionized
Formula: C₂₁H₂₀NO₃-

SMILES:

O(CCCC)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C21H21NO3/c1-3-4-13-25-16-11-9-15(10-12-16)20-14(2)19(21(23)24)17-7-5-6-8-18(17)22-20/h5-12H,3-4,13H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7914 kcal/mol

Physical Properties
Molecular Weight: 334.395 g/mol	logS: -5.8535	SlogP: 3.75262	Reactive groups: 0

Topological Properties
Globularity: 0.0315978	Sterimol/B1: 2.9642	Sterimol/B2: 4.00927	Sterimol/B3: 4.77281
Sterimol/B4: 5.27982	Sterimol/L: 19.9499

Surface and Volume Properties
Accessible surface: 620.086	Positive charged surface: 363.415	Negative charged surface: 250.332	Volume: 333.75
Hydrophobic surface: 508.971	Hydrophilic surface: 111.115

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

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:

MMs00870572
CHEMDIV-ZINC02088738