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MMsINC code: MMs02925801

Type: Ionized
Formula: C₂₂H₂₂NO₃-

SMILES:

O(CCCC)c1ccc(cc1)-c1nc2c(cc(cc2)C)c(C(=O)[O-])c1C

InChI:

InChI=1/C22H23NO3/c1-4-5-12-26-17-9-7-16(8-10-17)21-15(3)20(22(24)25)18-13-14(2)6-11-19(18)23-21/h6-11,13H,4-5,12H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0203 kcal/mol

Physical Properties
Molecular Weight: 348.422 g/mol	logS: -6.32742	SlogP: 4.06104	Reactive groups: 0

Topological Properties
Globularity: 0.028192	Sterimol/B1: 2.94592	Sterimol/B2: 4.11722	Sterimol/B3: 4.33385
Sterimol/B4: 5.64623	Sterimol/L: 20.8979

Surface and Volume Properties
Accessible surface: 654.064	Positive charged surface: 390.845	Negative charged surface: 257.025	Volume: 349.125
Hydrophobic surface: 537.258	Hydrophilic surface: 116.806

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

search links for this molecule:

Parent related molecule:

MMs02925800
PUBCHEM-ZINC02785455