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MMsINC code: MMs02633550

Type: Ionized
Formula: C₂₁H₂₀NO₃-

SMILES:

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

InChI:

InChI=1/C21H21NO3/c1-13(2)12-25-16-10-8-15(9-11-16)20-14(3)19(21(23)24)17-6-4-5-7-18(17)22-20/h4-11,13H,12H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6039 kcal/mol

Physical Properties
Molecular Weight: 334.395 g/mol	logS: -5.54005	SlogP: 3.60852	Reactive groups: 0

Topological Properties
Globularity: 0.044617	Sterimol/B1: 2.20275	Sterimol/B2: 3.27116	Sterimol/B3: 3.91098
Sterimol/B4: 8.02872	Sterimol/L: 18.5688

Surface and Volume Properties
Accessible surface: 611.26	Positive charged surface: 347.586	Negative charged surface: 257.288	Volume: 334
Hydrophobic surface: 480.311	Hydrophilic surface: 130.949

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:

MMs02633549
PUBCHEM-ZINC00115713